CURRICULUM VITAE

Dongqing Wei

 

State Key Laboratory of Microbial Metabolism,

Luc Montagnier BioMedical Research Institute and

College of Life Sciences and Biotechnology

Shanghai Jiaotong University

800 Dongchuan Road, Minhang District

Shanghai, 200240, China

Tel., 86-13918500529

E-mail:dqwei@sjtu.edu.cn

http://scholar.google.com/citations?user=1rLPRzIAAAAJ&hl=en

Education and Degrees

1987 – 1990 Post-doctorial Fellow , Department of Chemistry, University of British Columbia, Vancouver, B.C., Canada, with Gren Patey.


1985 – 1987 Ph.D., Chemical Physics Program at the Department of Physics, University of Puerto Rico, Rio Piedras, Puerto Rico, USA, , thesis supervisor: Lesser Blum.


1982 – 1985 M.S., Department of Chemistry, Normal University of Henan, Xinxiang, Henan, People's Republic of China,.


1978 – 1982 B.S., Department of Chemistry, Normal University of Henan, Xinxiang, Henan, People's Republic of China,


Academic and Research Positions:


2006 - PresentProfessor at the State Key Laboratory of Microbial MetabolismActing Head, Department of Bioinformatics and Biostatistics, College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai, China; an external member at Centre For Research in Molecular Modeling(CERMM), Concordia University in Montreal, Canada; and Chair Professor at Henan Industrial University


2003 - 2006Haihe Professor , appointed by the City of Tianjin at Tianjin Normal University, Director General, Tianjin Institute of Bioinformatics and Drug Discoveries, Principal Scientist, Gordon Life Science Institute, San Diego, USA, and an external member at Centre For Research in Molecular Modeling(CERMM), Concordia University in Montreal, Canada.


2000 - 2003Research Scientist, Centre de Recherche en Calcul Applique(CERCA, Research Center on Computation and its Application), Montreal, Quebec


2002 - 2003Application Scientist , Chemical Computing Group Inc., Montreal, Quebec, Canada

1999 - 2000Professor of Chemistry , College of Chemistry and Molecular Engineering, Beijing University, Beijing, P.R. China


1992- 2000Research Scientist, Centre de Recherché en Calcul Applique, Montreal, Quebec.


1990 - 1992Research Associate, Department of Chemistry, University of British Columbia, Vancouver, B.C., Canada, with Gren Patey


1985 - 1985Assistant Professor, Department of Chemistry, Normal University of Henan, Xinxiang, Henan, People's Republic of China



List of Publications


Papers published in SCI cited journals (total citation 4571 times)


Recent papers (Cited 207 times)

  1. Cited 28 times -Jing Chang, Peng Lian, Dong-Qing Wei*, Xiang-Rong Chen, Zizheng Gong and Qingming Zhang, Thermal decomposition of the solid phase of nitromethane: Ab initio molecular dynamics simulations, Phys. Rev. Lett. 105, 188302 -188305(2010).

  2. Cited 20 times -Ruo-Xu Gu, Limin Angela Liu*, and Dong-Qing Wei*, “Free Energy Calculations on the Two Drug Binding Sites in the M2 Proton Channel”, J. Am. Chem. Soc., 133 (28), 10817–10825(2011).

  3. Cited 25 times - Shigao Chen, Ruoxu Gu* and Dong-Qing Wei*, Virtual Screening with Respect to alpha7 Nicotinic Acetylcholine Receptor for Possible Leads against Alzheimer's disease”, Journal of Molecular Graphics and Modeling, 39, 98-107(2013).

  4. Cited 24 times - Jue Li, Dong-Qing Wei*, Jing-Fang Wang*, and Yi-Xue Li, “A Negative Cooperativity Mechanism of Human CYP2E1 Inferred from Molecular Dynamics Simulations and Free Energy Calculations”, J. Chem. Info. Model., 51 (12), 3217–3225(2011).

  5. Cited 22 times - Ni-Na Ge, Yong-Kai Wei, Guang-Fu Ji*, Xiang-Rong Chen*, Feng Zhao, Dong-Qing Wei*, “Initial Decomposition of the Condensed-phase -HMX under Shock Waves: Molecular Dynamics Simulations”, J. Phys. Chem. B. 116 (46), 13696–13704(2012).

  6. Cited 14 times - Xiao-Li Yuan, Dong-Qing Wei*, Yan Cheng*, Guang-Fu Ji, Qing-Ming Zhang , Zi-Zheng Gong , “Pressure effects on elastic and thermodynamic properties intermetallic compound of Zr3Al, Computational Materials Science, 58, 125-130(2012).

  7. Cited 10 times - Ruo-Xu Gu, Limin A. Liu, Yong-Hua Wang*, Qin Xu, Dong-Qing Wei*,“Structural comparison of the wild type and drug resistant mutants of the influenza M2 proton channel by molecular dynamics simulations”J. Phys. Chem. B., 117 (20), 6042–6051(2013).

  8. Cited 9 times -Shouxin Cui, Dong-Qing Wei, Haiquan Hu, Wenxia Feng, Zizheng Gong, “First-principles study of the structural and elastic properties of Cr2AlX (X=N, C) compounds”, Journal of Solid State Chemistry 191, 147–152(2012).

  9. Cited 6 times - Peng Lian, Jue Li, Dongqi Wang* and Dong-Qing Wei, “Car-Parrinello Molecular Dynamics/Molecular Mechanics (CPMD/MM) Simulation study of coupling and uncoupling mechanisms of Cytochrome P450cam”, J. Phys. Chem. B., 117, 784907856(2013).

  10. Cited 5 times - Ying Wang, Xiao-Lin Wu*, Dong-Qing Wei*, Jing-Fang Wang*, Yi-Xue Li, “Auto-inhibitory Mechanism for Mutation-Induced Impaired FGF Signaling”, J. Chem. Inf. Model., 52(9), 2422-9(2012).

  11. Cited 5 times - Maoping Tang, Zhaoxia Wang, Ying Zhou, Wangjie Xu, Shengtian Li, Lianyun, Dong-Qing Wei*, Zhongdong Qiao*, “A novel drug candidate for Alzheimer disease treatment - gx-50 derived from Zanthoxylum Bungeanum”, J. Alzheimer’s Disease, 34, 203–213 (2013).

  12. Cited 5 times -Yukun Wang, Tangzheng Zhao, Dong-Qing Wei*, Erik Strandberg, Anne Ulrich, Jakob Ulmschneider*, “How reliable are molecular dynamics simulations of membrane active antimicrobial peptides?”, BBA – Biomembranes 1838(9), 2280–2288(2014).

  13. Cited 4 times - Shouxin Cui, Dong-Qing Wei, Haiquan Hu, and Zizheng Gong, "Mechanical instability and ideal strengths of layered M2SC (M=Ti, Zr, and Hf) compounds", J. Appl. Phys. 113, 083516 (2013).

  14. Cited 3 times - Mingzhu Zhao, Qiang Zhou, Wanghao Ma and Dong-Qing Wei*, “Exploring the Ligand-Protein Networks in Traditional Chinese Medicine: Databases, Methods and Applications”, Evidence-Based Complementary and Alternative Medicine, 2013, 15(2013).

  15. Cited 3 times - Li Li, Dong-Qing Wei *, Jing-Fang Wang*, “SCYPPred: A web-server for predicting human cytochrome P450 SNPs”, Protein and Peptide Letters, 19, 57-61(2012).

  16. Cited 3 times - Qi Chen , John K. Buolamwini , Jeremy C. Smith , Aixiu Li , Qin Xu , Xiaolin Cheng* , and Dong-Qing Wei*, “Impact of Resistance Mutations on Inhibitor Binding to HIV-1 Integrase”J. Chem. Inf. Model., 53 (12), 3297–3307(2013).

  17. Cited 3 times - YK Wei, NN Ge, GF Ji, XR Chen, LC Cai, SQ Zhou, Dong-Qing Wei, “Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH 3 via first-principles calculations”, J. App. Phys. 114 (11), 114905-114910(2013).

  18. Cited 3 time - Shouxin Cui, Dong-Qing Wei*, Qingming ZhangZizheng Gong,Haiquan Hu, “Newly found phase transition and mechanical stability of AuAl2: A first-principles study”, Journal of Alloys and Compounds, 574, 486–489(2013).

  19. Cited 2 times - Yanli Zhang, Guangfu Ji, Zizheng Gong* and Dong-Qing Wei*, “New Coupling Mechanism of the Silane Coupling Agents in the TATB-based PBX”, Mol. Simulation, 39,423-427(2013).

  20. Cited 2 times - Juan Huo, Allan Murray and Dong-Qing Wei, “Adaptive Visual and Auditory Map Alignment in Barn Owl Superior Colliculus and its Neuromorphic Implementation”, IEEE Transactions on Neural Networks and Learning Systems, 23, NO. 9, 1486(2012).

  21. Cited 2 times -Nina Ge, Yong-Kai Wei, Zhen-Fei Song, Xiang-Rong Chen*, Guang-Fu Ji*, Feng. Zhao, Dong-Qing Wei*, “Anisotropic Responses and Initial Decomposition of the Condensed-Phase -HMX under Shock Loadings via Molecular Dynamics Simulations in Conjunction with Multi-scale Shock Technique”, J Phys Chem B., 118(29), 8691-9(2014).

  22. Cited 1 time -Mingzhu Zhao, Qiang Zhou, Tao Zeng, Zhi-Ping Liu*, Luonan Chen* and Dong-Qing Wei*, “ Predicting Protein-Ligand Interactions Based on Chemical Preference Features with its Application to New D-Amino Acid Oxidase Inhibitor Discovery”, Current Pharm. Design, 20(32), 5202-52112014.

  23. Cited 1 time - Peng Lian, Hao-Bo Guo, Jeremy C. Smith, Dong-Qing Wei* and Hong Guo*, “Catalytic Mechanism and Origin of High Activity of Cellulase TmCel12A at High Temperature: A Quantum Mechanical/Molecular Mechanical Study”, Cellulose21, 1(2014).

  24. Cited 1 time - Yukun Wang, Dan Hu* and Dong-Qing Wei*, “Transmembrane Permeation Mechanism of Charged Methyl Guanidine”, J. Chem. Theory Comput., 10 (4), 1717–1726(2014).

  25. Cited 1 time - Xiao-Dong Wang; Jia-Liang Huang; Lun Yang; Dong-Qing Wei; Ying-Xin Qi, Zong-Lai Jiang*, “Identification of Human Disease Genes from Interactome Network Using Graphlet Interaction”, PLOS One, 9, e86142(2014).

  26. Cited 1 time - Li-Na Ma, Zhen-Zhen Du, Peng Lian, Dong-Qing Wei*, “A theoretical study on the mechanism of a superficial mutation inhibiting the enzymatic activity of CYP1A2”, Interdisciplinary Sciences Computational Life Sciences, 6, 25-31(2014).

  27. Cited 1 time - Kai Xu, Dong-Qing Wei*, Xiang-Rong Chen* and Guang-Fu Ji, “Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations”, J. Mol. Model, 20(10), 2438(2014).

  28. Cited 1 time - Yufang Wang, Qiang Zhou, Hao Dai, Tao Zhang*, Dongqing Wei*, “Prediction of the functional consequences of single amino-acid substitution in human cytochrome P450”, Mol. Simulation, 38, Nos. 14–15, 1297–1307(2012).

  29. Cited 1 time - Tao Zhang, Qiang Zhou, Yu-Shu Pang, Yu-Fang Wang, Chao-Hui Jin, Juan Huo, Li-Min A Liu, Dong-Qing Wei*, “CYP-nsSNP: A specialized database focused on effect of non-synonymous SNPs on function of CYPs”, Interdisciplinary Sciences: Computational Life Sciences 4 (2), 83-89(2012).

  30. Cited 1 time -HL Cui, XR Chen*, GF Ji*, DQ Wei, “The Mesoscopic Structure of β-HMX-Based PBXs by Dissipative Particle Dynamics Simulation”, Advanced Materials Research 403, 4430-4434(2012).

  31. Lian, Peng; Guo, Hao-bo; Riccardi, Demian; Dong, Aiping; Parks, Jerry; Xu, Qin; Pai, Emil; Miller, Susan; Wei, Dong-Qing; Smith, Jeremy*; Guo, Hong*, "X-ray Structure of a Hg2+ Complex of Mercuric Reductase (MerA) and QM/MM Study of Hg2+ Transfer between the C-terminal and Buried Catalytic Site Cysteine Pairs", Biochemistry, 53(46), 7211–7222(2014).

  32. Yuan-Yuan Qi,  Tian ZhangYan Cheng,  Xiang-Rong Chen, Dong-Qing Wei and Ling-Cang Cai,“Lattice Dynamics and Thermal Conductivity of Calcium Fluoride Via First-Principles Investigation” J. Appl. Phys., 119(9), 095103(2016).

  33. Huai-Meng FanRuo-Xu GuYun-Long PiYan-Jing Wang,Yonghong ZhangQin Xu, Dong-Qing Huang Wei, “The Destabilization of Alzheimer's Aβ42 Protofibrils with a Novel Drug Candidate WGX-50 by Molecular Dynamics Simulations”, J. Phys. Chem. B., 119 (34): 11196-202(2015).

  34. Yi-Qing Wei, De-Xi Bi, Dong-Qing Wei*,  Hong-Yu Ou*, “Prediction of Type II Toxin-Antitoxin Loci in Klebsiella pneumoniae Genome Sequences”, Interdisciplinary Sciences Computational Life Sciences, 7(4), 1-7(2015)).

  35. Li Li, Yi Xiong, Qin Xu, Zhuo-Yu Zhang, Quan Guo, Qin, Xu, Yong-Hong Zhang and Dong-Qing, Wei , “Improved feature-based prediction of SNPs in human cytochrome P450 enzymes”, Interdisciplinary Sciences Computational Life Sciences, 7(1), 65-77(2015).

  36. Qi Chen, Xiaolin Cheng*, Dong-Qing Wei and Qin Xu*, “Molecular Dynamics Simulation Studies of the Wild Type and E92Q/N155H Mutant of Elvitegravir-resistance HIV-1 Integrase”, Interdisciplinary Sciences: Computational Life Sciences, 7(1) , 36-42(2015).

  37. Yuan Zhao, Jue Li, Hui Gu, Dongqing Wei, Yao-chang Xu,Wei Fu* and Zhengtian Yu*,"Conformational preferences of π-π stacking between ligand and protein, analysis derived from Crystal Structure Data", Interdisciplinary sciences, computational life sciences, 7(3), 211-20(2015).

  38. Yong Kai Wei, Ni Na Ge, Guang Fu Ji*, Xiang Rong Chen*, Ling Cang Cai, Dong-Qing Wei, “Pressure induced metallization of SiH4(H2)2 via first-principles calculations”, Computational Materials Science, 88, 116–123(2014).

  39.  Yifan Sun, Yi Xiong*, Qian Xu, Dong-Qing Wei*, “A hadoop-based method to predict potential effective drug combination”, BioMed Research International, 2014(1), 196858(2014).

  40. Kai Xu, Dong-Qing Wei*, Zi-Yun Wei, Peng Lian, Lin Huang, Xiang-Rong Chen*, Lang Chen, Guang-Fu Ji, “Extraordinary mechanical properties of monatomic C3N2”, Mol. Simul., 41(4), 256-261(2014).

  41. Yu-Kun Wang, Dong-Qing Wei*, Ruo-Xu Gu, Huai-Meng Fan and Jacob Ulmschneider, “Rare Event Dynamics and Its Applications on the Free Energy Calculations for Membrane Protein Systems”, Can. J. Chem, 91, 769-774(2013).

  42. Pinliang Zhang, Zizheng Gong* , Guangfu Ji, Song Liu, Dong-Qing Wei*, “The first-principles study of structure and properties of ω-Ti2Zr”, Comp. Mater. Sci., 74, 129-137(2013).

  43. H. Cui, G Ji, X Chen, DQ Wei, “Mesoscopic Simulation of Aggregate Behaviour of Polymers in beta-HMX-based PBXs”, Chinese Journal of Chemical Physics 26, 462(2013).


Papers listed according to number of citations (cited 3856 times)

  1. Cited 359 times - K. C. Chou, D. Q. Wei, and W.Z. Zhong, “Binding Mechanism of Coronavirus Main Proteinase With Ligands and its Implication to Drug Design Against SARS”, Biochemical and Biophysical Research Communications, 308, 148(2003).

  2. Cited 222 times - D.Q. Wei and G.N. Patey, “Orientational Order in Simple Dipolar Liquids: Computer Simulation of a Ferroelectric Nematic Phase”, Phys. Rev. Letter, 68, 2043,(1992).

  3. Cited 135 times - D.Q. Wei and D.R. Salahub, “Hydrated Proton Clusters and Solvent Effects on the Proton Transfer Barrier: a Density Functional Study”, J. Chem. Phys., 101, 7633(1994).

  4. Cited 131 times - Suzanne Sirois, Dong-Qing Wei, Qishi Du, Kuo-Chen Chou, “Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points”, J. Chem. Inf. Model., 44, 1111, 2004.

  5. Cited 116 times - D.Q. Wei and G.N. Patey, “Ferroelectric Liquid Crystal and Solid Phases Formed by Strongly Interacting Dipolar Spheres”, Phys. Rev., A, 46, 7783, (1992).

  6. Cited 106 times - D.Q. Wei, D.R. Salahub, “Hydrated Proton Clusters: Ab Initio Molecular Dynamics and Simulated Annealing”, J. Chem. Phys., 106, 6086(1997).

  7. Cited 105 times- Jing-Fang Wang, Dong-Qing Wei*, Chao Chen, Yixue Li, Kuo-Chen Chou,Molecular Modeling of Two CYP2C19 SNPs and Its Implications for Personalized Drug Design”, Protein and Peptide Letters, 15, 27-32(2008).

  8. Cited 102 times - Dong-Qing Wei, Qi-Shi Du, Hao Sun, Kuo-Chen Chou, “Insights from modeling the 3D structure of H5N1 influenza virus neuraminidase and its binding interactions with ligands”, Biochemical and Biophysical Research Communications, 344, 1048 (2006) .

  9. Cited 94 times - Jing-Fang Wang, Dong-Qing Wei*, Lin Li, Si-Yuan Zheng, Yi-Xue Li, Kuo-Chen Chou, “3D structure modeling of cytochrome P450 2C19 and its implication for personalized drug design”, Biochemical and Biophysical Research Communications, 355, 513–519 (2007).

  10. Cited 87 times - R.C. Dunbar, T.B., McMahon, D. Tholmann, D.S. Tonner, D.R. Salahub and D.Q. Wei, “Zero-pressure Thermal Radiation Induced Dissociation of Gas-phase Cluster Ions: Comparison of Theory and Experiment for (H2O)2Cl- and (H2O)3Cl- ”, J. Am. Chem. Soc., 117, 12819, (1995).

  11. Cited 80 times - D.Q. Wei and G.N. Patey, “Dynamics of Molecular Liquids: a Comparison of Different Theories with Application to Wave Vector Dependent Dielectric Relaxation and Ion Solvation”, J. Chem. Phys. 93, 1399 (1990).

  12. Cited 79 times - D.Q. Wei and D.R. Salahub, “A Combined Density Functional and Molecular Dynamics Simulation of a Water Molecule in Aqueous Solution”, Chem. Phys Letter, 224, 291(1994).

  13. Cited 87 times - L. Blum and D.Q. Wei, “Analytical Solution of the Mean Spherical Approximation for an arbitrary Mixture of Ions and a Dipolar solvent”, J. Chem. Phys. 87, 555 (1987).

  14. Cited 82 times - Qishi Du, Shuqing Wang, Dongqing Wei, Suzanne Sirois, and Kuo-Chen Chou, “Molecular modeling and chemical modification for finding peptide inhibitor against severe acute respiratory syndrome coronavirus main proteinase” Analytical Biochemistry337, 262-270(2005).

  15. Cited 69 times - D.Q. Wei and G.N. Patey, “Orientational Order in Simple Dipolar Liquids: Density Functional Theory and Absolute Stability Conditions”, Phys. Rev. E, 47, 506(1993).

  16. Cited 68 times - Rui Zhang, Dongqing Wei*, Qishi Du and K.C. Chou, “Molecular Modeling Studies of Peptide Drug Candidates Against SARS”, Medicinal Chemistry, 2, 309-314(2006).

  17. Cited 63 times - Jing-Fang Wang, Dong-Qing Wei*, Ying Lin, Yong-Hua Wang, Hong-Li Du, Yi-Xue Li, Kuo-Chen Chou, “Insights from modeling the 3D structure of NAD(P)H-dependent D-xylose reductase of Pichia stipitis and its binding interactions with NAD and NADP”, Biochemical and Biophysical Research Communications, 359, 323-329 (2007).

  18. Cited 61 times - Radu Iftimie, Dennis Salahub, D. Q. Wei, Jeremy Schofield “Using a Classical Potential as an Efficient Importance Function for Sampling From an Ab Initio Potential”, J. Chem. Phys., 113, 4852(2000).

  19. Cited 58 times - Suzanne Sirois, Dong-Qing Wei, Kuo-Chen Chou and Qishi Du, “Assessment of chemical libraries for their druggability”, Computational Biology & Chemistry, 29, 55–67(2005).

  20. Cited 57 times - Yun Li, Dong-Qing Wei*, Wei-Na Gao, Hui Gao, Bing-Ni Liu, Wei-Ren Xu, Deng-Ke Liu, Haifeng Chen and K.C. Chou, “Computational approach to drug design for oxazolidinones as antibacterial agents”, Medicinal Chem., 3, 576-582(2007).

  21. Cited 55 times - Jing-Fang Wang, Dong-Qing Wei*, Kuo-Chen Chou, “Insights from investigating the interactions of adamantane-based drugs with the M2 proton channel from the H1N1 swine virus”, Biochem. Biophys. Res. Commun., 388, 413-417(2009).

  22. Cited 55 times - Weina GaoDong-Qing Wei*, Yun Li, Hui Gao, WeiRen Xu, Aixiu Li, Kuo-Chen Chou, “Studies of Agaritine and its Derivatives and Their Potential as Inhibitors of The HIV Proteases”, Medicinal Chem., 3, 221-226(2007).

  23. Cited 54 times - D.Q. Wei and G. Patey, “Rotational Motion in Molecular Liquids”, J. Chem. Phys. 91, 7113 (1989).

  24. Cited 54 times - Hong Liu, Jijun Zhao, Dongqing Wei, Zizheng Gong, “Structural and Vibrational Properties of Solid Nitromethane under High Pressure by Density Functional Theory”, J. Chem. Phys., 124, 124501(2006).

  25. Cited 54 times - Dong-Qing Wei, S. Sirois, Qi-Shi Du, H.R. Arias, Kuo-Chen Chou, “Theoretical studies of Alzheimer disease drug candidate 3-[(2,4-dimethoxy)benzylidene]-anabaseine (GTS-21) and its derivatives”, Biochemical and Biophysical Research Communications, 338 1059 (2005) .

  26. Cited 53 times - P. Attard, D.Q. Wei and G.N. Patey, “Critical Comments on The Nonlocal Dielectric Function Employed in Recent Theories of the Hydration Force”, Chem. Phys. Lett., 172, 69 (1990).

  27. Cited 51 times - Jing-Fang Wang, Dong-Qing Wei*, Yi-Xue Li*, and K.C. Chou, “Molecular dynamics studies on the interactions of PTP1B with inhibitors: from the first phosphate-binding site to the second one”, PEDS, 22, 349-355(2009).

  28. Cited 50 times - Dongqing Wei, Rui Zhang, Qi-Shi Du, Weina Gao, Yun Li, Hui Gao, Shu-Qing Wang, Xin Zhang, Ai-Xiu Li, Suzanne Sirois, and Kuo-Chen Chou,“Anti-SARS Drug Screening by Molecular Docking”, Amino Acids, 31, 73-80(2006).

  29. Cited 48 times - Chandra, D.Q. Wei and G.N. Patey, “Microscopic theory of solvation dynamics in dipolar liquids”, J. Chem. Phys., 99, 4926(1993).

  30. Cited 48 times - Qishi Du, Shuqing Wang, Zhiqin Jiang, Weina Gao, Yun Li, Dongqing Wei, and Kuo-Chen Chou, “Application of bioinformatics in search for cleavable peptides of SARS-CoV M(pro) and chemical modification of octapeptides”, Medicinal Chemistry, 1209(2005).

  31. Cited 48 times -Huiqin Zheng, Dong-Qing Wei*, Rui Zhang, Chunfang Wang, Huachun Wei and Kuo-Chen Chou, “Screening for New Agonists Against Alzheimer's Disease”, Medicinal Chem., 3, 488-493 (2007).

  32. Cited 48 times - Lin Li, D.Q. Wei*, Jing-fang Wang, Kuo-Chen Chou, “Computational studies of the binding mechanism of calmodulin with chrysin”, Biochemical and Biophysical Research Communications, 358 , 1102–1107 (2007).

  33. Cited 46 times - Du, Q.S., Wang, S.Q., Zhu, Y., Wei, D.Q., Guo, H., Sirois, S., Chou, K.C, “Polyprotein cleavage mechanism of SARS CoV M-pro and chemical modification of the octapeptide”, Peptides 25, 1857-1864 (2004).

  34. Cited 46 times - D.Q. Wei, J.F. Trochun, Suzanne Sirois and D.R. Salahub, “Solvation of Formic Acid and Proton Transfer in Hydrated Clusters”, J. Chem. Phys., 116, 6028(2002).

  35. Cited 43 times - D.Q. Wei and L. Blum, “The mean spherical approximation for an arbitrary mixture of ions in a dipolar solvent: Approximate solution, pair correlation functions, and thermodynamics”, J. Chem. Phys. 87, 2999 (1987).

  36. Cited 43 times - Chandra, D.Q. Wei and G.N. Patey, “Dielectric Relaxation of Electrolyte Solutions: Is There Really a Kinetic Dielectric Decrement”, J. Chem. Phys., 98, 4959(1993).

  37. Cited 42 times - Chandra, D.Q. Wei and G.N. Patey, “The Frequency Dependent Conductivity of Electrolyte Solutions”, J. Chem. Phys., 99, 2083(1993).

  38. Cited 40 times - Huachun Wei, Rui Zhang, Chunfang Wang, Huiqin Zheng, Kuo-Chen Chou, and Dong-Qing Wei*, “ Molecular Insights of SAH Enzyme Catalysis and Implication for Inhibitor Design”, J. Theo. Biol., 244, 692-702(2007).

  39. Cited 39 times - D. Q. Wei, E. I. Proynov, A. Milet, and D. R. Salahub, “Solvation of the hydroxide anion: A combined DFT and molecular dynamics study”, J. Phys. Chem. A, 104, 2384(2000).

  40. Cited 37 times - J.-F. Wang, J.-Y. Yan, D.-Q. Wei* and K.-C. Chou, “Binding of CYP2C9 with Diverse Drugs and its Implications for Metabolic Mechanism”, Medicinal Chemistry, 5, 263-270(2009).

  41. Cited 37 times - R.-X. Gu, H. Gu, Z.-Y. Xie, J.-F. Wang, H.R. Arias, D.-Q. Wei* and K. Ch. Chou, “Possible Drug Candidates for Alzheimer’s Disease Deduced from Studying their Binding Interactions with α7 Nicotinic Acetylcholine Receptor”, Medicinal Chemistry, 5, 250-262(2009).

  42. Cited 35 times - K. Gong, L. Li, J.-F. Wang, F. Cheng, D.-Q. Wei* and K.-C. Chou, Binding Mechanism of H5N1 Influenza Virus Neuraminidase with Ligands and its Implication for Drug Design”, Medicinal Chemistry, 5, 242-249(2009).

  43. Cited 35 times - Ying Wang, Dong-Qing Wei*, and Jing-Fang Wang*, “Molecular Dynamics Studies on T1 Lipase: Insight into a Double-Flap Mechanism”, J. Chem. Inf. Model., 50, 875 (2010).

  44. Cited 34 times - Yi-Ru Gan, He Huang, Yong-Dong Huang, Chun-Ming Rao, Yang Zhao, Jin-Sheng Liu, Lei Wu and Dongqing Wei , “Synthesis and Activity of an Octapeptide Inhibitor Designed for SARS Coronavirus Main Proteinase”, Peptides, 27, 622(2006).

  45. Cited 34 times - Shuqing Wang, Kang Zhao, Qishi Du, Aixiu Li, Dongqing Wei, Kuo-Chen Zhou, “Virtual screening for finding natural inhibitor against cathepsin-L for SARS therapy”, Amino Acids, 33, 129-135 (2007) .

  46. Cited 30 times - Peng Lian, Dong-Qing Wei*, Jing-Fang Wang*, Kuo-Chen Chou, “An Allosteric Mechanism Inferred from Molecular Dynamics Simulations on Phospholamban Pentamer in Lipid Membranes”, PLoS ONE , 6, e18587(2011).

  47. Cited 29 times - D.Q. Wei and G.N. Patey, “Dielectric Relaxation of Electrolyte Solution”, J. Chem. Phys. 94, 6795 (1991).

  48. Cited 28 times, Y. Xiong, Juan Liu*D.Q. Wei*,”An Accurate Feature-based Method For Identifying DNA-binding Rsidues on Protein Surfaces”Proteins: Structure, Function, and Genetics79, 509-517(2011).

  49. Cited 26 times - P. Attard, D.Q. Wei, G.N. Patey and G.M. Torrie, “The Interaction Between Macroparticles in Molecular Fluids”, J. Chem. Phys. 93, 7360 (1990).

  50. Cited 24 times - Qishi Du, Dongqing Wei, Kuo-Chen Chou,“Correlations of Amino Acids in Proteins”, Peptides, 24, 1863(2003).

  51. Cited 24 times - D. Q. Wei, Hong Guo and D.R. Salahub, “Conformational dynamics of an alanine dipeptide analog: An ab initio molecular dynamics study”, Phys. Rev. E., 64, 011907(2001).

  52. Cited 23 times – Hong Liu, J.J. Zhao, J.G. Du, Z.Z. Gong, G.F. Ji, D.Q. Wei, “High-pressure behavior of TATB crystal by density functional theory”., Physics Letters A 367, 383-388 (2007).

  53. Cited 23 times - Qi-Kai Zeng, Hong-Li Du, Jing-Fang Wang, Dong-Qing Wei*, Xiao-Ning Wang, Yi-Xue Li, Ying Lin*, “Reversal of coenzyme specificity and improvement of catalytic efficiency of Pichia Stipitis xylose reductase by the rational site-directed mutagenesis”, Biotechnology Lett., 31, 1025–1029(2009).

  54. Cited 22 times - Bei Tang, Ke Gong, Jing-Fang Wang, Dong-Qing, Wei*, “Structure and molecular dynamics simulation of phospholamban”, Chinese Science Bull, 55, No.16:1619–1624(2010).

  55. Cited 22 times - D.Q. Wei, G.M. Torrie and G.N. Patey, “Molecular Solvent Model For an Electrical Double Layer: Effect of Ionic Polarizability”, J. Chem. Phys., 99, 3990(1993).

  56. Cited 22 times - P. Attard, D.Q. Wei and G.N. Patey, “On the Existence of Exact Conditions in the Theory of Electrical Double Layers”, J. Chem. Phys. 96, 3767, 1992.

  57. Cited 22 times - Hong-Ling Cui, Guang-Fu Ji*, Xiang-Rong Chen, Wei-Hua Zhu, Feng  Zhao, Ya Wen and Dong-Qing Wei, “First-principles study of high-pressure behavior of solid beta-HMX”, J. Phys. Chem. A, 114 (2), 1082–1092(2010).

  58. Cited 21 times - Chandra, D.Q. Wei and G.N. Patey, “Dielectric Relaxation of Dipolar Liquids”, J. Chem. Phys., 99, 2068(1993).

  59. Cited 20 times - G. Ayton, D.Q. Wei and G.N. Patey, “Liquid Crystal Phases of Dipolar Discotic Particles”, Phys. Rev., E, 55, 447, 1997.

  60. Cited 20 times - D.Q. Wei and L. Blum, “Nonprimitive model of electrolytes: Analytical solution of the mean spherical approximation for an arbitrary mixture of sticky ions and dipoles”, J. Chem. Phys. 89, 1091 (1988).

  61. Cited 19 times - Xiao-Li Guo, Lin Li, Dong-Qing Wei*, Yi-Sheng Zhu*, Kuo-Chen Chou, “Cleavage mechanism of the H5N1 hemagglutinin by trypsin and furin”, Amino Acids, 35375–382(2008).

  62. Cited 19 times - H. R. Arias, Ruo-Xu Gu, Dominik Feuerbach, Bao-Bao Guo, Yong Ye, and D.Q. Wei*, “Novel Positive Allosteric Modulators of the Human α7 Nicotinic Acetylcholine Receptor”, Biochemistry, 50, 5263–5278(2011).

  63. Cited 15 times - D.Q. Wei and G.N. Patey, “Dielectric Relaxation of Liquid Mixtures”, J. Chem. Phys. 94, 6785 (1991).

  64. Cited 15 times - D.Q. Wei, G.N. Patey and G.M. Torrie, “Double Layer Structure at an Ion-adsorbing Surface”, J. Phys. Chem. 94, 4260 (1990).

  65. Cited 15 times - Hong Liu, Jijun Zhao, Guangfu Ji, Zizheng Gong, Dongqing Wei, “Compressibility of liquid nitromethane in the high-pressure regime”, Physica B, 382, 334–339 (2006).

  66. Cited 15 times - Hong Liu, Jijun Zhao, Guangfu Ji, Dongqing Wei, Zizheng Gong, “Vibrational properties of molecule and crystal of TATB: A comparative density functional study”, Phys. Lett. A, 358, 63–69(2006).

  67. Cited 14 times - Hong-Ling Cui, Guang-Fu Ji, Xiang-Rong Chen and Dong-Qing Wei, " Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation " J. Chem. Eng. Data, 55, 3121-3129 (2010).

  68. Cited 14 times - Lai-Yu Lu, Dong-Qing Wei*, Xiang-Rong Chen, Guang-Fu Ji , Xi-Jun Wang, Jing Chang, Qing-Ming Zhang, Zi-zheng Gong, “The Pressure Induced Phase Transition of The Solid β-HMX ”, Mol. Phys., 107, 2373–2385(2009) .

  69. Cited 14 times - Hugo R. Arias*, Ruo-Xu Gu, Dominik Feuerbach,and Dong-Qing Wei, “Different interaction between the agonist JN403 and the competitive antagonist methyllycaconitine with the human alpha7 nicotinic acetylcholine receptor”, Biochemistry, 49, 4169-4180(2010).

  70. Cited 14 times - Tao Zhang, Limin Liu*, David Lewis and D.Q. Wei*, "Long-Range Effects of a Surface Mutation on the Enzymatic Activity of Cytochrome P450 1A2", J. Chem. Inf. Model., 51 , 1336–1346(2011).

  71. Cited 12 times - J.F, Wang, C.C Zhang, Dong-Qing Wei*, Yixue Li*, “Docking and molecular dynamics studies on CYP2D6”, Chinese Science Bull., 55, 40-44(2010).

  72. Cited 12 times - Dan Lian, Lai-Yu Lu, Dong-Qing Wei*, Qingming Zhang, Zhizheng Gong, Yong-Xin Guo “High-Pressure Behaviour of -HMX Crystal Studied by DFT-LDA”, Chin. Phys. Lett., 25, 899 (2008).

  73. Cited 12 times - Hui Gu, Haifeng Chen, Dong-Qing, Wei*, Jing-Fang Wang*, “Molecular dynamics simulations exploring drug resistances in HIV-1 proteases”, Chinese Science Bull. 55 No.24: 2677−2683(2010).

  74. Cited 12 times - Peng Lian, Limin Angela Liu, Yongxiang Shi*, Yuxiang Bu*, D.Q Wei*, “Tethered-hopping model for protein-DNA binding and unbinding based on Sox2-Oct1-Hoxb1 ternary complex simulations”, Biophys J. 98,1285-93(2010).

  75. Cited 11 times - Suzanne Sirois, G.M. Tsoukas, K.C. Chou, Dongqing Wei, C. Boucher, & G.E. Hatzakis, “Selection of molecular descriptors with artificial intelligence for the understanding of HIV-1 protease peptidomimetic inhibitors-activity”, Medicinal Chemistry, 1, 1732005.

  76. Cited 11 times -Jing Zi, Duan Liu, Pingping Ma, He Huang, Juanli Zhu, Dong-Qing Wei, Jin Yang, Chao Chen, “Effects of CYP2C9*3 and CYP2C9*13 on Diclofenac Metabolism and Inhibition-based Drug-Drug Interactions”, Drug Metabolism and Pharmacokinetics, 25(4), 343-350( 2010).

  77. Cited 10 times - D.Q. Wei and G.N. Patey, “Dynamical Properties of a Ferroelectric Nematic Liquid Crystal”, Phys. Rev., E, 47, 2954(1993).

  78. Cited 10 times - Xiao-Li Yuan, Dong-Qing Wei *, Xiang-Rong Chen*, Qing-Ming Zhang, Zi-Zheng Gong, “The first-principles calculations for the elastic properties of Zr2Al under compression”, Journal of Alloys and Compounds 509, 769–774 (2011).

  79. Cited 9 times - D.Q. Wei and L. Blum, “Internal energy in the mean spherical approximation as compared to Debye-Huckel theory”, J. Phys. Chem. 91, 4342 (1987).

  80. Cited 9 times - C.P. Ursenbach, D.Q. Wei and G.N. Patey, “Activity Coefficient of Model Aqueous Electrolyte Solutions: Sensitivity to the Short Range Part of the Inter-ionic Potential”, J. Chem. Phys. 94, 6785 (1991).

  81. Cited 9 times - Jue Li, Dong-Qing Wei*, Jing-Fang Wang*, Zheng-Tian Yu and Kuo-Chen Chou, “Molecular Dynamics Simulations of CYP2E1”, Medicinal Chemistry, 8(2),208-221(2012).

  82. Cited 7 times - Liwei Deng, Jijun Zhao, Zizheng Gong, Dongqing Wei, “First-Principles Study of Orthorhombic Perovskites MgSiO3 up to 120 GPa and Its Geophysical Implications”, Chinese Phys. Lett., 23, 2334(2006).

  83. Cited 7 times - Jing Chang, Xiang-Rong Chen, Dong-Qing Wei, and Xiao-Li Yuan , “Elastic constants and anisotropy of beta-BC2N under pressure”, Physica B, 405, 3751-3755(2010).

  84. Cited 6 times - Zhi-Yuan Xie, Tao Zhang, Jing-Fang Wang*, Kuo-Chen Chou, Dong-Qing Wei*,“ The computational model to predict accurately inhibitory activity for inhibitors towards CYP3A4”, Computers in Biology and Medicine 40, 845–8522010.

  85. Cited 6 times - Hong-Ling Cui, Guang-Fu Ji, Ji-Jun Zhao, Feng Zhao, Xiang-Rong Chen, Qing-Ming Zhang and Dong-Qing Wei, “Ab initio and molecular dynamics studies of solid -HMX: effects of hydrostatic pressure and high temperature”, Mol. Simulation, 36, 670-681 (2010).

  86. Cited 6 times - Yanli Zhang, Guangfu Ji, Feng Zhao, Zizheng Gong, Dong-Qing Wei, Litao Chen, Wenzhong Li, “Mesoscopic simulation of aggregate behaviour of fluoropolymers in the TATB-based PBX”, Mol. Simulation, 37, 237-242(2011).

  87. Cited 5 times - D.Q. Wei, "Field Induced Phase Transition of Simple Dipolar Fluids", Phys. Rev., E., 49, 2454-2457(1994).

  88. Cited 5 times - J.J Zhu, T.C Bai, Y.B. Cheng, Z.R. Chang, D.Q. Wei, G. Stell, Y. Lu, “Solvent Dynamics-Effect in Condensed Phase Electron-Transfer Reactions", J. Phys. Chem. B. 112, 3735 -3745(2008).

  89. Cited 5 times -Tao Zhang, Hao Dai, Limin Angela Liu, David F. V. Lewis,Dong-Qing Wei*, "Classification models for predicting cytochrome P450 enzyme-substrate selectivity ", Mol. Inf. 31, 53 – 62(2012)(Most Accessed 3/2012–2/2013).

  90. Cited 5 times - Jing-Fang Wang, Dong-Qing Wei*Chun-Fang WangYong Ye*Yi-Xue Li, Yong Luo, Wen-wu Wang, Lun-Zu Liu and Yi-fen Zhao, “Theoretical Study on the Mechanism 2:1 1,3 Dipolar Cycloaddition Reactions”, J. Theor. Comp. Chem. 6, 861-867(2007).

  91. Cited 5 times - Yuanyuan Yu, Xin Liu, Jianwei He, Mengyuan Zhang, Hui Li, Dongqing Wei & Youtao Song, “Appendant structure plays an important role in amyloidogenic cystatin dimerization prior to domain swapping”, Journal of Biomolecular Structure and Dynamics, 30, 102–112(2012).

  92. Cited 5 times -Hui-Min Lv, Xiao-Li Guo*, Ruo-Xu Gu, Dong-Qing Wei*, “Free Energy Calculations and Binding Analysis of two Potential Anti-Influenza Drugs with Polymerase Basic Protein-2 (PB2)”, Protein and Peptide Letters, 18, 1002-1009(2011).

  93. Cited 4 times - Hai-Feng Chen*, Mao-Ying Wu, Zhuo Wang and Dong-Qing Wei, “Insight into the Metabolism Rate of Quinone Analogues from Molecular Dynamics Simulation and 3D-QSMR Methods”, Chemical Biology & Drug Design, 70, 290 – 301(2007).

  94. Cited 4 times -Tao Zhang, Dongqing Wei*, Kuo-Chen Chou, “A Pharmacophore Model Specific to Active Site of CYP1A2 with a Novel Molecular Modeling Explorer and CoMFA”, Medicinal Chemistry, 8(2),198-207(2012).

  95. Cited 4 times - Dong-Qing Wei*, Ying-Jie Wang, Lu Wang, Zi-Zheng Gong, Yong-Xin Guo, Yi-Sheng Zhu, “Molecular Dynamics Simulations of Dipolar Fluids in the Orientationally Ordered Phases” Phys. Rev. E 75, 061702-7 (2007).

  96. Cited 4 times - Yong Ye, Yong Luo, Chun-Fang Wang, Dong-Qing Wei, Lun-Zu Liu, Yu-Fen Zhao, “Cycloaddition Reaction of Phosphonyl Nitrile Oxides to Phosphaacetylene and Alkene”, Heteroatom Chemistry, 20, 95-100( 2009).

  97. Cited 3 times -D.Q. Wei, "Orientational Order in Polar Liquids, Effect of Quadrupole Moment", Mol. Crystals and Liq. Crystals, 269, 89(1995).

  98. Cited 3 times - Hong Liu, Dongqing Wei, Jijun Zhao and Zhizheng Gong, “Ab Initio MD Studies of Nitromethane Under Compression”, Chinese Journal of High Pressure Physics, 18319(2004).

  99. Cited 2 times - D.Q. Wei and L. Blum, “Solvation Thermodynamic Functions as Given by the Mean Spherical Approximation and Their Behavior Near the Critical Region of Solvent”, J. Chem. Phys., 102, 4217(1995).

  100. Cited 2 times - Dong-Qing Wei*, Lin Gao, Jiao Zhang, Li-Wei Yan, Jin-He Hu, Lang Chen, Zi-Zheng Gong, Yong-Xin Guo, Yu Han, “Role of dipole elongation in orientationally ordered liquids”, Phys. Rev. E. 83, 061703-061707 (2011).

  101. Cited 2 times - Yu Yao, Tao Zhang, Yi Xiong, Li Li, Juan Huo and Dong-Qing Wei*, “Mutation Probability of Cytochrome P450 Based on Genetic Algorithm and Support Vector Machine”, Biotechnology Journal, 6, 1(2011).

  102. Cited 3 times - Lai-Yu Lu ; Wei, Dong-Qing; Chen, Xiang-Rong; Ji, Guang-Fu. “First-principles calculations of structures and electronic properties of solid pentaerythritol under pressure”. Chin. Phys. Lett., 25(9), 3368-3371(2008).

  103. Cited 3 times - Liang Zhang, Guang-Fu Ji*, Feng Zhao, Chuan-Min Meng, Dongqing Wei*, “The first-principle studies of the crystal phase transitions: Fd3m-MgAl2O4→F4-3m-MgAl2O4”, Physica B, 406, 335-338(2011).

  104. Cited 2 times - Wencheng Li, Bo Yang, Yonghua Wang, Dong-Qing Wei, Chris Whiteley, Xiaoning Wang, “Molecular modeling of substrate selectivity of Candida antarctica lipase B and Candida rugosa lipase towards c9, t11- and t10, c12-conjugated linoleic acid”, Journal of Molecular Catalysis B: Enzymatic 57, 299–303(2009).

  105. Cited 4 times - Hong-Ling Cui, Xiang-Rong Chen, Guang-Fu Ji,, Dong-Qing Wei, “Structures and phase transition of GaAs under pressure”. Chin. Phys. Lett. 25(6), 2169-2172(2008).

  106. Cited 2 times - S.Q. Wang, H. Liu, QS Du and Dongqing Wei, “Prediction of Protein Structural Classes Based on Correlations of Amino Acid Residues”, Acta Physico-Chimica Sinica, 20, 498(2004).

  107. Cited 1 time - Qishi Du and Dongqing Wei , “Solvation and Polarization of the N-Methyl Amine Molecule in Aqueous Solution: A Combined Study of Quantum Mechanics and Integral Equation Theory in Three Dimensions”, J. Phys. Chem. B, 107, 13463 – 13470(2003).

  108. Cited 3 times - Jing He, Dong-Qing Wei,*, Jing-Fang Wang* and Kuo-Chen Chou, “Predicting Protein-Ligand Binding Sites Based on an Improved Geometric Algorithm”, Protein and Peptide Letters, 18, 997-1001(2011).

  109. Cited 1 time - Xiaoli Guo, Yisheng Zhu, Ping Shi, Haokui Zhou, Jinsong Yao, Shanbao Tong, Bingcheng Lin, Zhende Huang, Yihong Qiu, Qiushi Ren, Suzanne Sirois, Kuo-Chen Chou, Yixue Li, Dong-Qing Wei ,“Genetic insight of the H5N1 hemagglutinin cleavage site”, Chinese Sci. Bul.52, 2374-2379(2007).

  110. Cited 2 times - Qishi Du, Dongqing Wei and Aixiu Li, “Quantum Chemical Description for Molecular Lipophilicity and Hydrophilicity: I. Molecular Lipophilic and Hydrophilic Surface”, Chemical Journal of Chinese Universities, 25, 1706(2004).

  111. Cited 2 times - Shuqing Wang, Hong Li, Qishi Du, Dongqing Wei, “Prediction of Protein Structural Classes Based on Correlations of Amino Acid Residues”, Acta Physico-Chimica Sinica , 20, 498, 2004.

  112. Cited 1 time - Yan Bai, Dong Wang, Zhen-Xi Yu, Yong Jia, Feng-Yun Zhu, Dongqing Wei, Wei-Zhu Zhong, and Kuo-Chen Chou, “Ecdysterone Determination of Niuxi by Near-Infrared Diffuse Reflection Spectroscopy”, Spectroscopy, 21(5), 2006.

  113. Cited 1 time - Jun-Hui Gao, Li Li, Xiaolin Wu and Dong-Qing Wei, “BioNetSim: a Petri Net-based modeling tool for Simulations of Biochemical Processes”, Protein and Cell, 3, 225-229(2012).

  114. Qi Chen, Zhuo Wang*, Dong-Qing, Wei*, “Progress in the applications of flux analysis of metabolic networks”, Chinese Science Bull., 55(22) 2315-2322(2010). 

  115. Kai Xu, Xiang-Rong *Chen, Dong-Qing Wei, Qing-Quan Gou, “Surface Corrugation in Rotational and Diffractive Scattering of O(2) from LiF (001)”, Communications in Theoretical Physics, 54(6), 1112-1120( 2010).

  116. Lai-Yu Lu, Dong-Qing Wei*, Dan Lian, Xiangrong Chen, Guangfu Ji, Qingming Zhang, Zhizheng Gong, “The First-Principle DFT Studies of Structural and Vibrational Properties of Solid β-HMX Under Compression”, Mol. Phys., 106, 2569–2580(2008).

  117. Jing-Fang Wang, Dong-Qing Wei*, Hong-Li Du, Yi-Xue, Li, Kuo-Chen Chou, “NADP-Dependence of Candida Tropicalis Strain Ct1799 Xylose Reductase by Molecular Modeling Studies”, The Open Bioinformatics Journal, 2, 72-79(2008).

  118. Chun-Fang Wang, Hui-Qin Zheng, Hua-Chun Wei , Rui Zhang, Hai-Feng Chen and Dong-Qing Wei*, “DFT Studies of Ph3PCl2 in Gas Phase and Solution”, J. Theor. Comp. Chem. 6, 511-521(2007).

  119. Qishi Du and Dongqing Wei , “Application of bridge functions in statistical mechanical integral equation theory 3d-RISM-HNC and improvement in the calculation of solvation free energy ”, Acta Chimica Sinica, 62, 120, 2004.

  120. T.J. Wei, G.Y. Feng and D.Q. Wei, "The Reversed-phase HPLC of Dispersing Agent NNO And Determination of Molecular Weight Distributions”, J. Dispersion Science and Technology, 9, 363 (1988).

  121. D.Q. Wei and Jinsuo Lu, Jianjun Zhu and Xishun Zhou, " The studies on salt effect of the isothermal vapour-liquid equilibrium-organic solvent-water-inorganic", Acta Physico-Chimica Sinica, 3, 520(1987).

  122. D.Q. Wei, J.S. Lu and T.J. Wei, " The mean association number: Ultraviolet spectroscopic study of lead chloride(PbCl2)-water-ethanol”, Journal of Solution Chemistry, 15, 743 (1986).


Papers in press

  1. Hao Dai, Qin Xu,*, Yi Xiong,*,Weilin Liu and Dongqing Wei*, “Improved Prediction of Michaelis Constants in CYP450-Mediated Reactions by Using Resilient Back Propagation Algorithm”, Current Drug Metbolism.

  2. Yuan Jiao-Nan, Ji Guang-Fu*, Chen Xiang-Rong*, Wei Dong-Qing, Zhao Feng, Wu Qiang, Phase Transition, Thermodynamics Properties and IR Spectrum of α- and γ- RDX: first principles and MD Studies, Chem. Phys. Lett..

  3. Faez Iqbal KhanMohd. AamirDong-Qing WeiFaizan Ahmad and Md. Imtaiyaz Hassan*, “Molecular Mechanism of Ras-related Protein Rab-5A and Effect of Mutations in the Catalytically Active Phosphate-binding Loop”, Journal of Biomolecular Structure & Dynamics.

  4. Hui-Yuan Zhang, Qin Xu*, Fang Li, Pei-Chuan Tian, Ying-Hao Wang, Yi Xiong, Yong-Hong Zhang and Dong-Qing Wei*, “Recent Progresses of Simulations on Passive Membrane Permeations in China”, Mol. Simulation.


Editorials (cited 16 times)


  1. Cited 13 times - Jing-Fang Wang and Dong-Qing, Wei*, “Role of Structural Bioinformatics and TCM databases in Pharmacogenomics”, Pharmacogenomics, 10, 1213-1215(2009).

  2. Cited 1 time - D.Q. Wei and Qi Chen, “SNPs of Drug Metabolic Enzymes and Personalized Medicine Part II”, Current Drug Metabolism, 13, 7(2012).

  3. D.Q. Wei and Qi Chen, “SNPs of Drug Metabolic Enzymes and Personalized Medicine Part I”, Current Drug Metabolism, 12, 411(2011).

  4. Cited 2 times - D.Q. Wei and Mingzhu Zhao, “New Drug Design Based on Multi-targets and System Biology Approach in Light of Real Time DNA Sequencing Technologies”, Current Topics in Medicinal Chemistry, 12, 14(2012).


Special Issues Edited (cited 3 times)


  1. Current Drug Metabolism, Volume 12, Number 5, June 2011 [Hot Topic: SNPS of Drug Metabolic Enzymes and Personalized Medicine-Part I (Guest Editor: Dong-Qing Wei)].

  2. Cited 1 time - Current Drug Metabolism, Volume 13, Number 7, August 2012 [Hot Topic: SNPS of Drug Metabolic Enzymes and Personalized Medicine-Part II (Guest Editor: Dong-Qing Wei)].

  3. Cited 2 times - Current Topics in Medicinal Chemistry, Volume 12, Number 12 [ Hot topic: New Drug Design Based on Multi-targets and System Biology Approach in Light of Real Time DNA Sequencing Technologies(Guest Editor: Dong-Qing Wei)].


Invited reviews (cited 417 times)

  1. Cited 119 times – KC Chou, D.Q. Wei and QS, Du, “Progress in computational approach to drug development against SARS”, Current Medicinal Chemistry, 13, 3263-3270( 2006).

  2. Cited 79 times - Jing-fang Wang, Dong-Qing Wei*, Kuo-chen Chou*, “Drug candidates from traditional chinese medicines”, Current Topics Med. Chem, 8, 1656-1665(2008).

  3. Cited 70 times - Jing-Fang Wang , Dong-Qing Wei*, Kuo-Chen Chou, “Pharmacogenomics and Personalized Use of Drugs”, Current Topics in Medicinal Chemistry, 8, 1573-1579(2008).

  4. Cited 41 times - Jing-Fang Wang, Cheng-Cheng Zhang, Jing-Yi Yan, Kuo-Chen Chou, Dong-Qing Wei* , “Structure of cytochrome P450s and personalized drug”, Current Medicinal Chem, 16, 232-244(2009).

  5. Cited 34 times - William Kem, Ferenc Soti, Susan LeFrancois, Kristin Wildeboer, Kelly MacDougall, Dong-Qing Wei, Kuo-Chen Chou and Hugo R. Arias, “The nemertine toxin anabaseine and its derivative DMXBA (GTS21): Chemical and pharmacological properties”, Marine Drugs 4, 55-273(2006).

  6. Cited 32 times - Qi Chen, Tao Zhang, Jing-Fang Wang* and Dong-Qing Wei*,“Advances in Human Cytochrome P450 and Personalized Medicine”, Current Drug Metabolism, 12, 436-444 (2011).

  7. Cited 8 times - Jun Xu*, Qiong Gu, Haibo Liu, JiaJu Zhou, XianZhang Bu, ZhiShu Huang, Gui Lu, Ding Li, DongQing Wei, Ling Wang & LianQuan Gu, “Chemomics and Drug Innovation”, Science China-Chemistry, 55, 1-15(2012).

  8. Cited 8 times - Tao Zhang, Qi Chen, Li Li, Limin Angela Liu* and Dong-Qing Wei*, In silico prediction of CYP-mediated drug metabolism”, Combinatorial Chemistry & High Throughput Screening, 14, 388-395(2011).

  9. Cited 7 times -Tao Zhang, Mingzhu Zhao, Yushu Pang, Wen Zhang, Limin Angela Liu*, Dongqing Wei*, “Recent Progress on Bioinformatics, Functional Genomics, and Metabolomics Research of Cytochrome P450 and Its Impact on Drug Discovery”, Current Topics in Medicinal Chemistry, 12, 1346-1355(2012).

  10. Cited 6 times -Ruo-Xu Gu, Limin Angela Liu*, Dong-Qing Wei*, “Structural and Energetic Analysis on Drug Inhibition of the Influenza A M2 Proton Channel”, Trends in Pharmacological Sciences, 34, 571(2013).

  11. Cited 5 times - X. Guo, J.F. Wang, Y. Zhu, D.Q. Wei*, “Recent Progress on Computer-Aided Inhibitor Design of H5N1 Influenza A”, Current Computer Aided Drug Des. 6(2), 139-146(2010).

  12. Cited 4 times - Ruo-Xu Gu, Yu-Qing Zhong and Dong-Qing Wei*, “Structural basis of agonist selectivity for different nAChR subtypes: insights from crystal structures, mutation experiments and molecular simulations”, Current Pharmaceutical Design, 17, 1652-1662(2011).

  13. Cited 3 times - Suzanne Sirois, Rui Zhang, Weina Gao, Hui Gao, Yun Li and Dong-Qing Wei*, “Discovery of Potent anti-SARS-CoV MPro inhibitors”, Current Computer Aided Drug Design, 3, 341-352(2007).

  14. Cited 1 time - Li Li, Qi Chen and Dong-Qing Wei, “Bioinformatics Tools for Discovery and Functional Analysis of Single Nucleotide Polymorphisms”, Current Drug Metabolism, 13, 1012-1023(2012).

  15. Rui Zhang, Dong-Qing Wei*, Hua-Chun Wei, Ling-Bo Qu, Ru-Lin Li, Chao Chen and Yi-Xue Li, “Progress of Pharmacogenomics and Individual Drug Design”, Progress in Pharmaceutical Sciences, 31, No. 6, 241-246(2007).


Monographs (cited 7 times)


  1. Dong-Qing Wei, Qin Xu, Tang-Zhen Zhao and Hao Dai, “Advance in Structural Bioinformatics”, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015.

  2. Dong-Qing Wei, Ruo-Xu Gu, Peng Lian, Tao Zhang and Ying Wang, “Molecular Simulation and Computer Aided Drug Design”Shanghai Jiaotong University Press2012ISBN978-7-313-07980-0Publishing Date2012-03-26.

  3. Dong-Qing Wei one of the editors lead by Ming Chen, Bioinformatics, Scientific Press, 2012-01-01(ISBN9787030332059).

  4. Cited 1 times - Limin Angela Liu, Dong-Qing Wei, Yixue Li and Huimin Lei, “Handbook of Research on Computational and Systems Biology: Interdisciplinary Applications”, ISBN: 9781609604912, IGI Global, 2011.

  5. Rong-Xiu Li, Dong-Qing Wei and Yan Feng, “The Protein Structure Simulation and Design”, Chinese Chemical Industrial, 2011, ISBN9787122101839.

  6. Jianguo Du, …, Dong-Qing Wei, “Experimental and Theoretical Studies of Minerals and Rocks at High Temperature and Pressure”, Earth Quake Press, Beijing, 2011, ISBN9787502833149.

  7. Dong-Qing Wei one of the editors lead by Xia Li, Bioinformatics, People’s Health Press, 2011, ISBN9787117129381

  8. Cited 6 times - Limin Angela Liu, Dong-Qing Wei and Yixue li, “Interdisciplinary Research and Applications in Bioinformatics, Computational Biology, and Environmental Sciences”, ISBN: 9781609600648, IGI Global, 2010.

  9. Zizheng Gong(Editor), Shaokai Luo, Dong-Qing, Wei, Yongxin Guo and Junyi Guo(Associate Editors), “The progress of Interdisciplinary Research For Mathematics, Mechanics, Physics and High New Technology”, Vol. 13, Scientific Publishing, Beijing, 2010, ISBN 9787030282620.

  10. Dong-Qing Wei, Xijun Wang(editors), Theory and Application of Computational Chemistry, AIP Conference Proceedings Volume 1102, American Institute of Physics Press, 2009, ISBN: 9780735406377.


Books and proceeding chapters (cited 65 times )

  1. Cited 32 times -Qi Chen and Dong-Qing Wei, “Human cytochrome p450 and personalized medicine”, Advance in Structural Bioinformatics, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015, Page 341-51

  2. Cited 6 times - D.Q. Wei and D.R. Salahub, "DFT Ab Initio Molecular Dynamics and Combined DFT and Molecular Dynamics Simulations", in Combined Quantum Mechanical and Molecular Mechanical Methods, Eds, J. Gao and Mark Thompson, John Wiley, 1998.

  3. Cited 6 times - Ming-Zhu Zhao and Dong-Qing Wei, “Exploring the ligand-protein networks in traditional chinese medicine: current databases”, Advance in Structural Bioinformatics, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015, Page 227-51.

  4. Cited 6 times - S.A. Decker, T.K. Woo, D. Wei, and F. Zhang, “Ab Initio Molecular Dynamics Simulations of Multimolecular Collisions of Nitromethane and Compressed Liquid Nitromethane”, Proceedings of the 12th International Detonation Symposium, August 2002, San Diego.

  5. Cited 4 times - D.Q. Wei, F. Zhang and T. K. Woo, “First-Principle Simulations of Energetic Molecular Liquids”, AIP Conference Proceedings, 620, 407-410(2002).

  6. Cited 3 times - Kuo-Chen Chou, Dong-Qing Wei, Qi-Shi Du, Suzanne Sirois, Hong-Bin Shen and Wei-Zhu Zhong, “Study of Inhibitors Against SARS Coronavirus by Computational Approach”, in Proteases in Biology and Disease, Springer Netherlands, 2009(ISBN 978-90-481-2347-6).

  7. Cited 2 times - Cheng-Cheng Zhang, Jing-Fang Wang, Jing-Yi Yan, Kuo-Chen Chou, Dong-Qing Wei*, “Molecular Modeling of CYP Proteins and Its Implication for Personal Drug Design”, in Automation in Genomics and Proteomics: An Engineering Case-Based Approach, Eds Gil Alterovitz, Roseann Benson, Marco RamoniJohn Wiley, 2009(ISBN: 978-0-470-72723-2)- MIT and Harvard interdisciplinary special studies courses.

  8. Cited 1 time - J.J. Zhu, T.C. Bai and D.Q. Wei, “The Electron-Transfer Rate Processes in Biological Systems”, in Theory and Application of Computational Chemistry, AIP Conference Proceedings Volume 1102, American Institute of Physics Press, 2009.

  9. Cited 1 time - Ruo-Xu Gu, Limin Angela Liu and Dong-Qing Wei, “Drug inhibition and proton conduction mechanisms of the influenza a m2 proton channel”, Advance in Structural Bioinformatics, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015, Page 205-26.

  10. Cited 1 time - Li Li Dong-Qing Wei, “Bioinformatics tools for discovery and functional analysis of single nucleotide polymorphism”, Advance in Structural Bioinformatics, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015, Page 287-26.

  11. Cited 1 time -Huai-Meng Fan, Ruo-Xu Gu and Dong-Qing Wei, “The α7 nAChR Selective Agonists as Drug Candidates for Alzheimer's Disease”, Advance in Structural Bioinformatics, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015, Page 353-65.

  12. Qin Xu, Hao Dai, Tang-Zhen Zhao, Dong-Qing Wei, “Introduction to structural bioinformatics”, Advance in Structural Bioinformatics, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015, Page 1-7.

  13. Yu-Kun Wang, Ruo-Xu Gu, Huai-Meng Fan, Jakob Ulmschneider, Dong-Qing Wei, “Applications of rare event dynamics on the free energy calculations for membrane protein systems”, Advance in Structural Bioinformatics, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015, Page 71-82.

  14. Peng Lian and Dong-Qing Wei, “An Application of QM/MM Simulation: The Second Protonation of Cytochrome P450”, Advance in Structural Bioinformatics, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015, 311-24.

  15. Tao Zhang, Dong-Qing Wei, “Recent progress on structural bioinformatics research of cytochrome P450 and its impact on drug discovery”, Advance in Structural Bioinformatics, in Advances in Experimental Medicine and Biology, Vol. 827, Springer jointly published with Shanghai Jiaotong University Press, Shanghai, China, 2015, Page 327-39.

  16. Cited 1 time - D.R. Salahub, Ana Martinez and D.Q. Wei, "Structure, Reactivity and Dynamics of Atomic and Molecular Clusters Using Density Functional Theory(DFT) and other Tools", in Theory of Molecular and Atomic Clusters: With a Look at Experiments(Cluster Physics), 157-180, Eds, J. Jellinek, Springer, 1998.

  17. Cited 1 time - D. Bratko, L. Blum and D.Q. Wei, "A Model of Ion Hydration", in Interactions of Water in Ionic and Nonionic Hydrates, Springer, Berlin,27-31, 1987.

  18. Liang Zhang, Guang-fu Ji, Jian-jin Tan and Dong-Qing Wei, “Progress on The Experimental and Theoretical Studies of MgAl2O4 at High Temperature and Pressure”, Experimental and Theoretical Studies of Minerals and Rocks at High Temperature and Pressure, eds, Jianguo Du et al, Earth Quake Press, Beijing, 2011.

  19. Jing-Fang Wang and Dong-Qing Wei, “Protein Structure”, in Bioinformatics, People’s Health Press, 2010(ISBN9787117129381).

  20. X.J. Wang, C.Y. Dai, Y.L. Zhang and D.Q. Wei*, “Application of QM/MM methods in Theoretical Studies of Enzyme Catalysis”, in Theory and Application of Computational Chemistry, AIP Conference Proceedings Volume 1102, American Institute of Physics Press, 2009.

  21. D.Q. Wei, “Recent Advances on the Molecular Theories of Electrolyte Solution: Equilibrium Structure, Thermodynamics and Dynamics”, note from the plenary lectures, The Problems of Solvation and Complex Formation in Solutions, Ivanovo, Russia, 1998.

  22. D.R. Berard, D.Q Wei, and D.R. Salahub, "Towards a Density Functional Approach of Chemical Reactions in Complex Media", Proceeding of Pacific Symposium on Biocomputing, 1997, R.B. Altman, A.K. Dunker, L. Junter and T.E. Klein, World Scientific Publishing Co., Hawaii, 51-61, 1997.

  23. D.Q. Wei, "Theory and Simulation of Strongly Interacting Dipolar Fluids: Ferroelectric Liquid Crystals, Ferrofluids and Electrorheological Fluids", Proceeding of the First International Conference on Frontiers of Physics: Looking to the21st Century, 438-441, World Scientific, Singapore, 1997.


Papers in journals not cited by SCI

  1. Lin Huang, Xiao-Li Yuan, Shao-Xin Cui and Dong-Qing Wei*, “The Compression Behaviors of Zirconium From The First Principle Calculations”, J. Atomic Mol. Phys., 29(6), 1069-1076(2012).

  2. Xiao-Li Yuan, Dong-Qing Wei, Yan Cheng, Qing-Ming Zhang, Zi-Zheng Gong, Thermodynamic properties of Zr2Al under high pressure from first-principles calculations, J. At. Mol. Sci. 3, 160(2012).

  3. Shuo Liu, Jing Chang, Dong-Qing Wei, Xiang-Rong Chen, Qing-Ming Zhang, Zi-Zheng Gong, Guang-Fu Ji, and Yong-Xin Guo, “Properties and phase transitions of the solid β-HMX: different force fieldsJ. At. Mol. Sci. 3 , 41-482012.

  4. Huiqin Zheng and Dong-Qing Wei, “Acetylcholinestemse Inhibitor Screening and Rational Design”, Journal of Henan Normal University, 39, 127-130(2011).

  5. Liang Zhang, Guangfu Ji, Feng Zhao, Dong-Qing Wei, “The First Principle Studies of Pressure Induced Structure Change For SrZrO3 And ZnCr2O4”, Journal of Sichuan University(Natural Science Edition), 48, 142-146(2011).

  6. Huiqin Zheng, Dong-Qing Wei and Yun Li “Three Dimensional Quantitative Structure-Activity Relationship of Cyclohexene Neuraminidase Inhibitors”, Joutnal of Xinyang Normal University, 24, 331-333, (2011).

  7. H. Du, J. Wang, Y. Zeng, F. Ling, D.Q. Wei, Y. Lin and X. Wang , “Progress on the drug metabolism of CYP2C19”, Journal of Guangdong College of Pharmacy, 24, 532-535(2008).

  8. H. Du, J. Wang, Y. Zeng, F. Ling, D.Q. Wei, Y. Lin and X. Wang, “Bioinformatic Analysis of Xylose Reductase for Site-Directed Mutagenesis”, Journal of South China University of Technology , 36, 122-127(2008).

  9. H. GaoChunfang Wang, Gao WeinaLi YunWei Dong-Qing*, Quantitatives Structure-Activity Relationship and Modification of HIV Protease Inhibitors”, J. Atomic Mol. Phys., 24, 675(2007).

  10. Wei-Na Gao, Bing-Ni Liu, Xiao-Wen Ren, Wei-Ren Xu and Dong-Qing Wei*, “Theoretical modifications of agaritine based on HIV protease structures”, Chinese Herb Medicine, 38, 5(2007).

  11. Yingjie WangDong-Qing Wei*, Lu WangZizheng Gong Yongxin Guo, “Theoretical Studies of Dipolar Fluids”, J. Atomic Mol. Phys., 24, 451(2007).

  12. Lu Wang, Jijun Zhao Zhao*, Yingjie Wang, Zizheng Gong, Yongxin Guo, Dongqing Wei, “Structure, Electronic Properties, and Oxygen Adsorption of Al13 Cluster by First-Principles Calculations”, J. Atom. Mol. Phys.. 24, 559(2007).

  13. Chun-fang Wang, Jing-fang Wang, Lin Li and Dongqing Wei*, “Examples of Applying Molecular Modelling on Chemitry and Biology Problems”, J. Atomic Mol. Phys., 26, No. 2, 316-320(2007).

  14. Hong Liu, Jijun Zhao, Zi-Zheng Gong Zheng Wei, Jianguo Du, Guangu Ji and Dongqing Wei, “Crystal Structure of TATB Under High Pressure”, J. Atomic Mol. Phys., 26, No. 2, 291-297(2007)

  15. Huiqin Zheng, Yun Li, Zhiqin Jiang, Qishi Du, Dong-Qing Wei, “2D-QSAR Study of Carbocyclic Derivates Neuraminidase Inhibitors”, J. Tianjin Normal University, 26, 13-16(2006).

  16. Hui Gao , Weina Gao, Yun Li, Weiren Xu, Qishi Du, and Dongqing Wei, Modeling Studies of Peptide Inhibitors For The HIV Protease”, J. Atomic Mol. Phys., 23, 6-10(2006).

  17. Weina Gao, Yun Li, Rui Zhang, Hui Gao, Weiren Xu, Dengke Liu, Aixiu Li, Qishi Du, Xin Zhang and Dongqing Wei, “HIV Inhibitor Screening Based on The Traditional Chinese Medicines Database”, Acta Pharmaceutica Sinica, 41(3), 241-246(2006)(Figure was placed on the cover of the issue, and selected at the excellent papers of 2006).

  18. Li Yun, Hang Chang-jiang, Gao Hui, Gao Wei-Na, Liu Deng-Ke, Xu Wei-Ren, Du Qi-shi, Wei Dong-QingSynthesis of R-N-[3-[3-Fluoro-4-morpholinyl]phenyl]-2- oxo- 5-oxazolidinyl]methanol”, Journal of Tianjin Normal University, 25, 13-15(2005).

  19. Mei Dong, Xin Zhang, Aixiu Li and Dongqing Wei, “The Structure and Functions of the PEVK Poly-peptide Domain of Muscle Titin Protein”, Chemistry of Life, 25, 113(2004).

  20. Du Qishi, Wang Shuqing, Wei Dongqing, Li Aixiu, “Study of Amino Acids Correlation in Proteins and Application in Structural Analysis”, Chemical Journal on Internet(CJI), 6, 40, 2004.

  21. Jijun Zhao, Hong Liu, Zi-Zheng Gong ad Dongqing Wei, “Ab Initio Studies of Organic Molecular Crystals”, Energetic Materials, 12, Additional Issue, 497(2004).

  22. Zi-Zheng Gong, Zhang Xu-Dong, Han Gao, He Bi, Hong Liu, Dongqing Wei and Guo Yongxin, “New Progress in Metallic Hydrogen Research”, Energetic Materials, 12, Additional Issue, 669(2004).

  23. D.Q. Wei and J.S. Lu, "Nonprimitive Statistical Mechanical Theory of Electrolyte in Mixed Solvents", Fenzi Kexue Xuebao 4, 63(1986).

  24. D.Q. Wei and J.S. Lu, "The Application of Vapor-Liquid Equilibrium on The Salt Effect in Mixed Solvents”, J. Normal University Henan(Natural Science Etition), 2, 35-38 (1986).

  25. D.Q. Wei and J.S. Lu, "The Thermodynamics Behavious of The System of Salts in Mixed Solvent-The Critical Phenomena of System Acetone-Water-LiCl and System Acetone-Water-KCl”, J. Normal University Henan(Natural Science Edition), 2, 46-59 (1985).

  26. D.Q. Wei, "Markov Process of Formation of Cloud", Henan Meteorology, 1, 1985.


Papers submitted to journals


  1. Kai Xu, Dong-Qing Wei*, Xiang-Rong Chen* and Guang-Fu Ji, Identifying the thickness of ultrathin MoS2 based on the bandgap evolution”, RSC Advances.

  2. Weizhong Tu; Shaozhen Ding; Ling Wu; Xiaotong Xu; Chen Lin; Dong-Qing Wei; Hui Zhu; Chaonan Ye; Minlu Han; Mengna Zhao; Qiuyu Meng; Yihong Lu; Yuling Yin; Yimin Jia; Houyuan Zhao; Yue Yang; Yu Ma; Hong Tao; Wandi Xiong; Jingjun Mo; Shanshan Ma; Bufan Wang; Cheng Peng; Meihua Hong; Jiwan Zhang; Huiwen Qin; Yudi Liu; Lulu Pan; Wenjing Lin; Jianyang Tan; Xuelian Shu; Yulu Wei; Qichang Nie; Wenwen Fan; Xuejiao Ren; Chengqi Jia; Xiao Liang; Xiaoran Wang; Xing Yue; Miaomiao Zhao; Yufei Guo; Xiaoli Liu; Juan Liu, “A Comprehensive Metabolism Network Knowledgebase of E. coli”, Analytica Chimica Acta.

  3. Yuan-Yuan Qi, Tian Zhang , Yan Cheng , Xiang-Rong Chen , Dong-Qing Wei , Ling-Cang Cai, “Lattice dynamics and thermal conductivity of calcium fluoride via first principles investigation”, J. App. Phys.,

  4. Fenglei Yang, Sijung Hu *, Man Tian, Harnani Hassan, Vincent Dwyer, Dong-Qing Wei, “A Combinative Approach For Optical Image Processing to Reveal Dynamic Correlation Between Physiological Change And Spontaneous Expression”, Biomedical Optics Express.

  5. Faez Iqbal Khan*, Dong -Qing Wei*, Razique Anwer, Krishna Bisetty and Md. Imtaiyaz Hassan, “Computational Approaches For Thermostable Lipase Obtained From Shewanella Putrefaciens, Computational Biology and Chemistry.

  6. Faez Iqbal Khan*, Krishna BisettyDong -Qing Wei and Md. Imtaiyaz Hassan, “Molecular Dynamics Simulation of Chitinase I From Thermomyces lanuginosus SSBP to Ensure Optimal Activity” Journal of Biomolecular Structure & Dynamics.

  7. Yong-Kai Wei, Han-Xiao Shao, Guang-Fu Ji, Zhuo-Wei Gu, Dong-Qing Wei,”Pressure-induced Superconductivity of Scandium Hydrides via First-principles Calculations”, Can. J. Phys.


Abstracts


  1. D.Q. Wei, “Structural Bioinformatics and Chinese Traditional Medicine Database For Drug Design and Personalized Medicine”, J Antivir Antiretrovir 3(4), 169(ISSN:1948-5964).

  2. D.R. Salahub, H. Guo, E. Proynov, S. Sirois, J.F. Truchon, and D.Q. Wei, Biomolecular modeling with density functional theory and other tools: Aspects of enzymic mechanisms”, Book of Abstracts, 215th ACS National Meeting, Dallas, March 29-April 2 (1998), PHYS-264. Publisher: American Chemical Society, Washington, D. C

  3. D.Q. Wei and D.R. Salahub, “DFT ab initio molecular dynamics (MD) and combined DFT and MD simulation, Book of Abstracts, 214th ACS National Meeting, Las Vegas, NV, September 7-11 (1997), COMP-170. Publisher: American Chemical Society, Washington, D. C.

  4. Dongqing Wei, Dennis R Salahub, “Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations”, ACS Symposium Series. 712, 159-171(1998). Publisher: American Chemical Society, Washington, D. C.

  5. DR Salahub, F. Bohr, ME Casida, JG Guan, C. Jamorski, D.Q. Wei, ” Electronic Response Properties From Density Functional Theory”, Book of Abstracts, 208, COMP-33(1994). Publisher: American Chemical Society, Washington, D. C..


Presentations made at conferences


  1. Dong-Qing Wei, “Dynamics of Passive Membrane Permeations”, Plenary Talk at the High Performance Computing Symposium, Changshu, Jiangsu, China, Nov. 27-28,2015.

  2. Dong-Qing Wei, “High Pressure Physics and Chemistry of Some Carbon Containing System in The Geophysical Environment”, Plenary Talk at the 5th National Conference on High Pressure Geophysics-From Atoms to Earth, Beijing, China, Nov. 28-30, 2015.

  3. Dong-Qing Wei, “Drug Screening Technology Based on The Traditional Chinese Medicine Database and Anti-Aging Function of Wgx-50, a Molecule Extracted From Sichuan Pepper” Plenary Talk at the Annual National Conference on Active Components From Herbs, Changsha, China, Nov. 11-18, 2015.

  4. Yukun Wang, Ruoxu Gu and Dong-Qing Wei, “Free Energy Calculation For Membrane Systems and CADD”, Invited Talk at the 9th International Conference on Systems Biology (ISB 2015), Aug. 21-24, 2015, Luoyang, China.

  5. Yukun Wang, Ruoxu Gu and Dong-Qing Wei, “Free Energy Calculation For Membrane Systems and CADD”, Invited Talk at the 13th National Conference on Computational Chemistry, Nov. 19-22, 2015, Guangzhou, China.

  6. Dong-Qing Wei, “Drug Screening Technology Based on The Traditional Chinese Medicine Database and Anti-Aging Function of Wgx-50, a Molecule Extracted From Sichuan Pepper”, Plenary Talk at the 2nd National Conference on New and Green Technology of Pharmacology, Lasha, China, July 25-27, 2015.

  7. Yukun Wang, Ruoxu Gu and Dong-Qing Wei, “Free Energy Calculation For Membrane Systems and CADD”, Plenary Talk at the Annual National Conference on System Biology and Bioinformatics, Zhuhai, China, May 5-7, 2015.

  8. Dong-Qing Wei, Yukun Wang, Ruoxu Gu, Huameng Fan, Dan Hu and Jacob Ulmschneide, “Rare Event Dynamics: Ion Transportation Through Protein channels and Across Membranes and CADD”, Plenary Talk at the Young Scholar Frontier Symposium on Quantitative Biology Development, Beijing, China, May 8-10, 2015.

  9. Dong-Qing Wei, “Physics and Chemistry of Deep Carbon Circulation”, Plenary Talk at the 3rd National Conferences on Geo-biochemistry, Wuhan, China, March 17-18, 2015.

  10. Dong-Qing Wei, “A Drug Candidate from Traditional Chinese Medicine and Its Potential Role Against AD And in Anti-aging”, Symposium of Traditional Medicine, Cha University and Cha Hospitals, Seoul, Korea, Jan. 19-22, 2015.

  11. Dong-Qing Wei, Yukun Wang, Ruoxu Gu, Huameng Fan, Dan Hu and Jacob Ulmschneide, “Rare Event Dynamics: Ion Transportation Through Protein channels and Across Membranes and CADD”, Plenary Talk at the Workshop on Frontiers of Molecular Simulations, Beijing, China, Jan. 4-5, 2015.

  12. Yukun Wang, Ruoxu Gu and Dong-Qing Wei, “Free Energy Calculation For Membrane Systems and CADD”, Invited Talk at 6th National Conference on Bioinformatics and System Biology, Najing, China, Oct. 6-9, 2014.

  13. Dong-Qing Wei, Kai Xu, Yanzhi Bai, Shouxin Cui and Guangfu Ji, “Preliminary Studies of Carbon Circulation- Chemical Reactions of Systems Consists of C, H, N, O in The High Pressure Regime, And Solid Phases of Carbon Dioxide”, Plenary talk at The Oriental Forum, Shanghai, China, Sept. 28-30, 2014.

  14. Yukun Wang, Ruoxu Gu and Dong-Qing Wei, “Rare Event Dynamics: Ion Transportation Through Protein channels and Across Membranes and CADD”, Plenary Talk at 14th National Conference of Interdisciplinary Sciences, Zhengzhou, China, Sept. Aug. 7-10, 2014.

  15. Nina Ge, Guangfu Ji and Dong-Qing Wei, “Quantum Chemical Simulation of Chemical Reactions in the decomposition of explosives”, Plenary Talk at the 10th National Explosion Mechanics, Guiyang, July 26-30, 2014.

  16. Yukun Wang, Ruoxu Gu and Dong-Qing Wei, “Rare Event Dynamics: Ion Transportation Through Protein channels and Across Membranes and CADD”, Plenary Talk at 26th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC), Montreal, Quebec, Canada, July 1-5, 2014.

  17. Peng Lian, Dong-Qing Wei, Hong Guo, Jeremy Smith “QM/MM Studies of Enzyme Catalysis”, Plenary Talk at deMon workshop, Los Cabos, Mexico, April 28-May 1st, 2014.

  18. Dong-Qing Wei and Yan-Zhi Bai, “Compression and Chemical Reactions For Systems Consists of C, H, N, O, And High Pressure Phases of Carbon Dioxide and Para-xylene (p-xylene)”, 2nd Conference on Geochemistry and Geo-biochemistry”, Wuhan, March 16-18,2014.

  19. Dong-Qing Wei, “Bioinformatics Studies of CYP450 and Personalized Drug Metabolism”, 4th International Conferences on Computational and System Biology(ICCSB), Shenzhen, China, Nov. 14-16, 2013.

  20. Yukun Wang, Ruoxu Gu and Dong-Qing Wei, “Rare Event Dynamics:Ion Transportation Through Protein channels and Across Membranes”, Invited talk at 12th National Computational Chemistry Conference, Suzhou, China, Oct. 21-24, 2013.

  21. Ruoxu Gu, Yukun Wang and Dong-Qing Wei, “Rare Event Dynamics:Ion Transportation Through Protein channels and Across Membranes”, Invited talk at 6th Asian and Pacific Conference on Theorerical and Computational Chemistry(APCTCC6), Gyeongju, Korea, July 10-13, 2013.

  22. Li Li, Hai Dai and Dong-Qing Wei, “Bioinformatics Studies of CYP450 SNPs and Personalized Drug Metabolism”, Invited talk at the 94th AAAS Pacific Division Annual Meeting, Las Vegas, USA, June 16-19, 2013.

  23. Kai Xu, Juqiang Jiang and Dong-Qing Wei, “Introduction to deMon-GUI and QM/MM Studies of Enzyme Catalytic Reactions”, Plenary Talk at deMon workshop, Toulouse, France, June 20-24, 2013.

  24. Dong-Qing Wei, Kai Xu, Yanzhi Bai, Shouxin Cui and Guangfu Ji, “Preliminary Studies of Carbon Circulation- Chemical Reactions of Systems Consists of C, H, N, O in The High Pressure Regime, And Solid Phases of Carbon Dioxide”, Plenary talk at Symposium of High Pressure Science and Technology in Memory of Prof. Fuqian Jing, Wuhan University of Science and Technology, Wuhan, China, Sept. 24-27, 2012.

  25. Dong-Qing Wei, Yukun Wang, Ruoxu Gu, Huameng Fan, Dan Hu and Jacob Ulmschneider, “Rare Event Dynamics and Its Applications on the Free Energy Calculations for Membrane Protein Systems”, Invited talk at the Theory and Application of Computational Chemistry(TACC 2012), Pavia, Italy, Sept. 1-8, 2012.

  26. D.Q. Wei , “Simulations of Chemical and Biological Systems From Explosives to Membrane Proteins”, Plenary talk at the Worldwide Chinese Computational Biology and Molecular Simulation Conference, Dalian, Aug. 9-12, 2012.

  27. D.Q. Wei, Ruo-Xu Gu, Peng Lian and Huai-meng Fan, “Structural Bioinformatics and Chinese Traditional Medicine Database For Drug Design”, Invited talk at the 5th National Conference of Bioinformatics, Harbin, Aug. 7-10, 2012.

  28. D.Q. Wei, “Molecular Simulations of Solid Explosives”, Plenary talk at the 9th National Conference on Explosive Mechanics, Xining, China, July26-31 2012;

  29. D.Q. Wei, “Computer Simulations A Must-having Tools for Biological and Material Sciences”, Plenary talk at the 15th National Conference of Chinese Interdisciplinary Sciences”, Yinchuan, China, Aug. 1-4, 2012;

  30. D.Q. Wei, Ruo-Xu Gu, Peng Lian and Huai-meng Fan, “Simulations of Chemical and Biological Systems From Explosives to Membrane Proteins”, invited talk at the Professor Nick Quirke 60th birthday symposium at Imperial College of London, London, England, July 6, 2012.

  31. D.Q. Wei, “Structural Bioinformatics and Chinese Traditional Medicine Database For Drug Design”, invited talk at the International Symposium on Molecular Cognition and Translational Research of Neuropsychiatric Disorders, in Shanghai, China, April 28-30, 2012.

  32. D.Q. Wei, “Structural Bioinformatics and Chinese Traditional Medicine Database For Drug Design”, Invited talk at The 28th Congress of Chinese Chemical Society, Chengdu, China, April 13-16, 2011;

  33. D.Q. Wei, “Structural Bioinformatics and Chinese Traditional Medicine Database For Drug Design and Personalized Medicine”, invited talk at the International Conference and Exhibition on Virology, , Boston, USA, 2011, 5-7 September 2011.

  34. D.Q. Wei, “Reaction Mechanism of Solid Explosive”, Invited talk at The National Conference on Theoretical and Quantum Chemistry, Hefei, China, July 2011;

  35. D.Q. Wei, “Reaction Mechanism of Solid Explosive”, Plenary talk at Conference From Atom to Earth, Dalian, China, July 2011;

  36. D.Q. Wei, “Reaction Mechanism of Solid Explosive”, Plenary talk at The National Conference on Dynamics Response, Tianyuan, China, July 2011;

  37. Dong-Qing Wei, “Structural Bioinformatics, Traditional Chinese Medicine Database(TCMD) and Personlized Drug Design”, Asian Biotechnology Congress, May 11-15, Shanghai, China, Invited talk;

  38. D.Q. Wei, “Computational Chemistry for Some Real Chemical and Biological Problems”, Plenary talk at deMon Workshop, Bremen, Germany, June, 2011;

  39. Dong-Qing Wei, “Computational Chemistry For Some Real Chem/Bio Problems: Reaction Mechanism of Explosives, Personalized Drug Design, Membrane Proteins and Protein-DNA Interactions, Indian Theoretical Chemistry Symposium, Dec. 8-12, Kanpur, India, plenary talk;

  40. Dong-Qing Wei, “Thermal Decomposition of The Solid Phase Nitromethane: Ab Initio Molecular Dynamics Simulations”, Workshop of Shock Wave Physics, Aug. 19-23, Shanghai, China, plenary talk;

  41. Dong-Qing Wei, “Structural Bioinformatics For Real Biological Problems:Personalized Drug Design, Membrane Proteins And The Protein-DNA Interactions”, Sino-German Workshop on Computational systems biology approaches for cancer research and biomarker discovery, January 11-15, 2010 Zhejiang University, Hangzhou, China, invited talk;

  42. Dong-Qing Wei, “Structural Bioinformatics, Traditional Chinese Medicine Database(TCMD) and Personlized Drug Design”, 2008 Analysis of Effective Components of Chinese Traditional Medicines, Haikou, Nov. 11-13, 2009, plenary talk.

  43. Dong-Qing Wei, “Structural Bioinformatics, Traditional Chinese Medicine Database(TCMD) and Personlized Drug Design”, 2009 International Workshop on Computational and Integrative Biology, a satellite meeting of the International Conference of Integrative Biology, September 18th to 20th, 2009, Hangzhou, China, invited talk.

  44. Dong-Qing Wei, “Structural Bioinformatics, Traditional Chinese Medicine Database(TCMD) and Personlized Drug Design”, Recent Progress in Computer Simulations in Molecular Sciences, Seoul, Korea, June 14-16, 2009, plenary talk.

  45. Dong-Qing Wei, “Structural Bioinformatics, Traditional Chinese Medicine Database(TCMD) and Personlized Drug Design”, Westlake International Conference on Personalized Medicine, Hangzhou, China, May 29-30, 2009, invited talk.

  46. Dong-Qing Wei, “Structural Bioinformatics, Traditional Chinese Medicine Database(TCMD) and Personlized Drug Design”, 2008 World Gene Congress, Fushan, Oct. 5-7 2008, invited talk.

  47. Dong-Qing Wei, “Structural Bioinformatics, Traditional Chinese Medicine Database(TCMD) and Personlized Drug Design”, 2008 Analysis of Effective Components of Chinese Traditional Medicines, Shenzhen, Oct. 6-8, 2008, invited talk.

  48. Dong-Qing Wei, “Structural Bioinformatics, Traditional Chinese Medicine Database(TCMD) and Personlized Drug Design”, Theory and Application of Computational Chemistry(TACC 2008), Shanghai, Sept. 23-27 2008, chairman and plenary talk.

  49. Dong-Qing Wei, “Structural Bioinformatics, Traditional Chinese Medicine Database(TCMD) and Personlized Drug Design”, 3Rd National Conference on Bioinformatics and System Biology, Wuhan, Oct. 7-9 2008, invited talk.

  50. Dong-Qing Wei, “Structural Bioinformatics and Personlized Drug Design”, 5th MMPH Congress, Emeishan, Aug. 2008. Plenary talk and 5th Jiao Shanqing MMPH award.

  51. Jing-Yi Yan, Dong-Qing Wei, Jing-Fang Wang , “Interactions of CYP2C9 with Different Substrates and its Implications for Metabolic Mechanism”, The 2nd IEEE International Conference on Bioinformatics and Biomedical Engineering, Wuhan, May, 2008(Co-chairman and invited talk).

  52. Jing-fang Wang, Lin Li, Dong-Qing Wei and Kuo-Chen Chou, “Discovery of Anti-HIV Drugs Using Computer Aided Drug Design Tool”, The 1st IEEE International Conference on Bioinformatics and Biomedical Engineering, Wuhan, July, 2007(Division chairman and invited talk).

  53. Lin Li and Dong-Qing Wei, “Discovery of Drugs Using Computer Aided Drug Design Tool”, 10th International Congress on Amino Acids and Proteins, Chalkidiki, Greece, August, 2007(invited talk).

  54. Jing-fang Wang and Dong-Qing Wei, “Molecular Modeling of CYP450 and Personalized Drug Design”, 9th Computational Conference of Chinese Chemical Society, Chengdu, Aug. 2007.

  55. Dongqing Wei, “Computer Aided Drug Design Against HIV Based on Traditional Chinese Medicine Database”, World AIDS Day, Tianjin, Nov. 2006(invited talk).

  56. Dongqing Wei, “Inhibitor Design Against Viruses”, International Symposium for Chinese Medicinal Chemists, ISCMC, Nanjing, October, 2006(invited talk).

  57. Dongqing Wei, “Bioinformatics and Inhibitor Design Against Viruses”, 25th Chinese Chemical Societies, Changchun, China, July, 2006(invited talk).

  58. Liu Hong, Zhao Jijun, WEI Dongqing, GONG Zizheng, First-Principles Study of Solid Nitromethane under High Pressure, International Autumn Seminar on Propellants, Explosives and Pyrotechnics, Beijing, Nov. , 2005(invited talk)

  59. Weina Gao and Dongqing Wei, “Bioinformatics and Its Application on Inhibitor Design Against SARS”, 3rd International Symposium Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2005), Shanghai, Oct. 2005.

  60. Dongqing Wei and Qishi Du, “A Combined Study of Ab Initio Quantum Mechanics and Integral Equation Theory in Three-Dimensions”, 9th Quantum Chemical Conference, Guilin, Oct., 2005(invited talk and session chair).

  61. Qishi Du and Dongqing Wei et al, invited talks of 8 papers on “Studies of the SARS drug design” and other research, Chinese Chemical Societies, Changsha, P.R. China, April, 2004(invited talk).

  62. Dongqing Wei, invited talk, “Bioinformatics And Its Application to Drug Design Against SARS”, International Conference on Theory and Application of Computational Chemistry(TACC), Geonjiu, Korea, Feb., 2004(invited talk).

  63. Dongqing Wei, plenary talk, “ab initio Molecular Dynamics Simulations of Molecular Liquids”, 12th High Pressure Physics Conference , Huangshan, P.R. China, Sept., 2004(plenary talk).

  64. Jijun Zhao, Hong Liu, Zi-Zheng Gong ad Dongqing Wei, invited talk, “Ab Initio Studies of Organic Molecular Crystals”, Xiamen, P.R. China, Nov., 2004(special invited talk).

  65. Zi-Zheng Gong, Zhang Xu-Dong, Han Gao, He Bi, Hong Liu, Dongqing Wei and Guo Yongxin, invited talk “New Progress in Metallic Hydrogen Research”, Xiamen, P.R. China, Nov., 2004.

  66. Rui Zhang, Yu Ji, Aixiu Li, Xin Zhang, Qishi Du, Kuo-Chen Chou, and Dongqing Wei, Scoring and Docking Studies of the SARS-CoV Mpro binding with a few inhibitors”, The Second Annual World Congress, The Human Proteome Organization, Montreal, 2003(invited talk).

  67. S.S. Decker and T.K. Woo, D.Q. Wei and F. Zhang, “Combined QM/MM and Ab Initio Molecular Dynamics of Nitromethane at High Pressure”, in “12th International Detonation Symposium”, San Diego, 2002

  68. D.Q. Wei, F. Zhang and T. K. Woo, “First-Principle Simulations of Energetic Molecular Liquids”, in “Shock Wave Physics”, Atlanta, 2001

  69. D.Q. Wei, "Application of Quantum/Classical Molecular Dynamics to Biologically Interesting Systems", in "New Perspectives for Computer-aided Drug Design", Montreal, April, 1999.

  70. Dennis R. Salahub, Hong Guo, Emil Proynov, Suzanne Sirois, Jean-Francois Truchon and D. Q. Wei, "Biomolecular Modeling with Density Functional Theory and Other Tools: Aspects of Enzymatic Mechanisms", in "ACS Meeting", Dallas, 1998(invited talk).

  71. Dennis R. Salahub, Steeve Chrétien, Anne Milet, Emil Proynov, Suzanne Sirois, D.Q. Wei, "Activation Energies and Dynamics from DFT: How Good Are the Functionals?" in "DFT Based Descriptors of Reactivity: Concepts And Applications", Cracow, Dec. 3-5, 1998(invited talk).

  72. D.Q. Wei "Recent Advances on the Molecular Theories of Electrolyte Solutions: Equilibrium Structures, Thermodynamics and Dynamics", “The Problems of Solvation and Complex Formation in Solutions”, Ivanovo, Russia, 1998(plenary talk).

  73. D.Q. Wei, "Ab Initio MD and Its Application", “The Second International Conference on Frontiers of Physics” and “Joint Meeting of Chinese Physical Societies”, on the Occasion of Professor Dayou Wu's 90th birth day, Taipei, 1997.

  74. D. Q. Wei and D.R. Salahub, "DFT Ab Initio Molecular Dynamics and Combined DFT and Molecular Dynamics Simulations", “214th American Chemical Society National Meeting”, Las Vegas, September, 1997.

  75. D.Q. Wei and D.R. Salahub, "Hydrated Proton Clusters: Structure, Spectroscopy and Ab Initio Dynamics", “Gordon Research Conference”, NH, USA, Aug, 1996.

  76. D.Q. Wei "Theory and Simulation of Strongly Interacting Dipolar Fluids: Ferroelectric Liquid Crystals, Ferrofluids and Electrorheological Fluids", “The First International Conference on Frontiers of Physics: Looking to the 21st Century”, Shantou, 1995.

  77. D. Salahub, D.Q. Wei, M. Leboeuf, Hong Guo, V. Malkin, O. Olga, T. Woolf and B. Roux, "Chemical Reactivity in Complex Environments Studies With Density Functional Theory and Other Tools", oral presentation in the Scientific Session, Network of Centres of Excellence in Molecular and Interfacial Dynamics, Victoria, B.C., May4-7, 1994.

  78. D.Q. Wei, A. Chandra and G. Patey, "Ion Solvation Dynamics", “The Second Canadian Computational Chemistry Conference”, Kingston, May 21-25, 1994.

  79. D.Q. Wei, G.M. Torrie and G.N. Patey, "Molecular Solvent Model For an Electrical Double Layer: Effects of Ionic Polarizability", "76th Canadian Society for Chemistry Conference and Exhibition", June, 1993, Sherbrooke, Quebec, Canada.

  80. D.Q. Wei and G.N. Patey, "Ferroelectric Liquid Crystals: a Computer Simulation Study", 34th IUPAC Congress, Beijing, August, 1993, “76th Canadian Society for Chemistry Conference and Exhibition”, June, 11, Sherbrooke, Quebec, Canada, the Scientific Session, 1992, Network of Centers of Excellence in Molecular and Interfacial Dynamics, Vancouver, B.C., Canada.

  81. D.Q. Wei and G.N. Patey, "Dynamics in a Ferroelectric Nematic Phase", "The Gorden Conference on Water and Aqueous Solution", August, 1992, New London, NH, USA.

  82. D.Q. Wei and G.N. Patey, "Orientational Order in Simple Dipolar Liquids: Computer Simulation of a Ferroelectric Nematic Phase". “The Gorden Conference on Water and Aqueous Solution”, August, 1992, New London, NH, USA.

  83. Chandra, D.Q. Wei and G.N. Patey, "Dielectric Relaxation of Electrolyte Solutions", “The Gorden Conference on Water and Aqueous Solution", August, 1992, New London, NH, USA.

  84. D.Q. Wei and G.N. Patey, "The Double Layer Structure in a Model Electrolyte Solution of Polarizable Anion", "The Gorden Conference on Water and Aqueous Solution", August, 1992, New London, NH, USA.

  85. D.Q. Wei, G.N. Patey, "Dielectric Relaxation of Molecular Liquids", “The Gorden Conference on Water and Aqueous Solution", August, 1990, New London, NH, USA.

  86. D.Q. Wei, G.N. Patey, "Rotational Motion in Molecular Liquids", "The Canadian Society for Chemistry Conference", June, 1989, Victoria, B.C..

  87. D.Q. Wei, J.J. Zhu, J.S. Lu and L. Blum, "Thermodynamic Behavior of Salt in Mixed Solvents", The Gorden Conference on Water and Aqueous Solution”, August, 1986, New London, NH, USA.

  88. D.Q. Wei and J.S. Lu, "The Salt Effect on the Gas-liquid Equilibrium in Mixed Solvents", “The Second National Conference on Thermodynamics, Thermochemistry and Thermoanalysis”, September, 1984, Wuhan, China.

  89. D.Q. Wei, "Time Oscillation Study of a Two Molecule Three Intermediate Reaction", “The Fourth National Conference on Non-equilibrium Statistical Mechanics", October, 1984, Guilin, China.

  90. D.Q. Wei, "Markov Processes in Meteorology", “Symposium on the Application of Statistical Physics on Meteorology", September, 1983, Xinjiang, China.


Membership and Professional Affiliations


Editor-in-Chief, “Interdisciplinary Sciences - Computational Life Sciences”

One of the Managing Editors: “J. Atomic and Molecular Sciences”;

Executive Editor, “Journal of Bioinformatics and Diabetes”;

Guest Editor, “Current Drug Metabolism”, “Current Topics in Medicinal Chemistry”;

Review Editor: Frontiers in Genetics and Genomics;

Editorial Advisor: the Royal Society of Chemistry book series on Theoretical & Computational Chemistry.

Editorial Board:“Molecular Simulation”, “Journal of Molecular Modeling and Graphics”, “Journal of Atomic and Molecular PhysicsIn Chinese)” , “Protein & Peptide Letters”,“Chinese Journal of High Pressure Physics(In Chinese)”, “J. Biomedical Research” , “International Journal of Biomedical Engineering and Consumer Health Informatics”, “The Open Drug Discovery Journal”, “World Journal of Condensed Matter Physics", “Journal of Biotechnology and Biomaterials”, “Journal of Pharmaceutics”, “Journal of Bioinformatics and Diabetes”, “Computational Molecular Bioscience”, “Pharmacologia”, “Journal of Proteomics and Computational Biology”, “Computational Materials Science”, “Conference Papers in Biology”.


Referees of the following journals:

Phys. Rev. Letters, Phys. Reviews, JACS, J. Med. Chem., Biophys. J., J. Biophys., BMC Systems Biology, J. Theor. Bio., Current Med. Chem., Med. Chem., J. of Chem. Phys.Chem. Phys. Lett., J. Phys. Chem., PCCP, J. Comp. Chem., Chem. Phys., BBRC, Mol. Phys., Mol. Simulation, BMC Microbiol., BBAAmino Acids, Int. J Bio Macromol, Int. J. Infectious Diseases, Biotech. Prog., IEEE Trans. Comp. Bio. and Bioinformatics, App. Biochem. and Biotech., Cancer Lett., Bioorg. Med. Chem., Protein Peptide Lett., Pharmacogenetics, J. Mol. Graph and Modeling, J. Chem. Inf. Model., Acta Chem. Sin. , Chinese Physics Letter, J. Energetic Materials, Chem. J. of Chinese Universities, Chinese Science Bull., Comp. Phys., PloS One, PLoS Comp Bio. ;


Chairman, International Association of Scientists in the Interdisciplinary Areas(IASIA);

Vice Chairman and Chief of Standing Committee for the Division of Bioinformatics, Chinese Society of Interdisciplinary Sciences;

Standing Committee Member of the Division of Functional Genomics Bioinformatics and System Biology, Chinese Cell Biological Society;

Standing Committee Member of the Computational System Biology Division, Chinese Society of Operational Research;

Standing Committee Member of the Subdivision for Dynamic Response of Weaponry Materials, Chinese Association of Military Industries;

Ex-Member, IEEE and Engineering in Medicine and Biology Society;

Ex-Member, Biophysical Society

Ex-Member, American Chemical Society

Member, the Virtual Laboratory for Computational Chemistry of CNIC and Supercomputing Center of CNIC, Chinese Academy of Sciences


International Conferences Involved


Member of the Program Committee, “The 15th annual InCoB (International Conference on Bioinformatics)”, September 21-23,2016, Singapore.

Member of the International Advisory Committee, “Theory and Applications of Computational Chemistry”—TACC 2016, Sept. 2016, Seattle, USA.

Member of Advisory Committee, “Symposium of Interdisciplinary Studies of Mathematics, Computer and Life Sciences”, May 21-22, 2016, Beijing, China.

Chairman, “Symposium of Big Data and Precision Medicine”, March 25-27, 2016, Shanghai, China.

Member of the International Advisory Committee, “International Conference on Bioinformatics and Systems Biology (BSB) ”, March 4-5, Allahabad, India.

Member of the Program Committee, “The 26th annual GIW and 14th annual InCoB conference”, September 9-11, 2015, Tokyo, Japan.

Member of the Program Committee, “The 9th International Conference on System Biology(ISB)”, August 21-24, 2015, Luoyang, China.

Member of the Program Committee, “International Conference on Biological Engineering and Gene Technology”July 18-19, 2015Shanghai, China.

Member of the International Advisory Board, 2nd World Congress on Biotechnology”, June 2015, Hyderabad city, India.

Member of the Program Committee, The 8th International Conference on Systems Biology and the 4th Translational Bioinformatics Conference, October 25-27, 2014Qingdao, China.

Chairman, The Oriental Forum, Sept. 28-30, 2014, Shanghai, China.

Member of Organizing Committee, The 6th National Conference of Bioinformatics and System Biology, Oct. 6-9, 2014, Najing, China.

Member of the Program Committee, International Conference on Bioinformatics, July 31-Aug.4, 2014, Sydney, Australia.

Member of the Program Committee, 13th International Conference on Bioinformatics of the Asia-Pacific Bioinformatics Network, July 31- Aug. 2, 2014, Sydney, Australia.

Member of the Program Committee, IEEE BIBM 2013(The IEEE International Conference on Bioinformatics and Biomedicine), Dec. 18-21, 2013, Shanghai, China.

Chairman of the Advisory Committee, International Conference on Computational and System Biology, Nov. 14-16, 2013, Shengzhen, China, Sponsored by the International Association of Scientists in the Interdisciplinary Areas(IASIA), South University of Science and Technology of China (SUSTC) and The 2nd Hospital of Shenzhen;

Organizing Committee Member, Cell Science-2013, November 20 – 22, 2013. Baltimore, USA, organized by OMICS Publishing Group.

Member of the Program Committee, The 12th International Conference on BioinformaticsSept. 20-23, 2013, Taicang, Suzhou, China.

Chairman, National Symposium on Deep Carbon Circulation, July 19-24, 2013, Lushan, Jiangxi, China, Sponsored by Chinese National Geophysical Society and International Association of Scientists in the Interdisciplinary Areas(IASIA);

Member of the Program Committee, 1st International Conference on Translational Biomedical Informatics(ICTBI 2012), December 8-10, 2012, Taicang, Suzhou, China.

Chairman, International Conference on Computational and System Biology, Oct. 12-14, 2012, Shanghai, China, Sponsored by The IEEE Engineering in Medicine and Biology Society(EMBS), and International Association of Scientists in the Interdisciplinary Areas(IASIA);

Session Chair, Symposium of High Pressure Physics, Sept. 25-27, Wuhan, China.

Vice Chairman And Session Chair, Theory and Application of Computational Chemistry, Sept. 2-7, 2012, Pavia Italy;

Session Chair, The Worldwide Chinese Computational Biology and Molecular Simulation Conference, Aug. 9-12, 2012, Dalian.

Session Chair, the 5th National Conference of Bioinformatics, Harbin, Aug. 7-10, 2012.

Chairman, 13th deMon Developer Workshop, May 11-15, 2012, Shanghai, China;

Member of Program Committee, The IEEE International Conference on Bioinformatics and Biomedicine (BIBM), Oct. 4-7, 2012, Philadelphia, USA.

Member of Program Committee, 5th National Bioinformatics Conference, Aug. 7-10, 2012, Harbin, China.

Chairman, International Conference on Computational and System Biology, Oct. 12-14, 2011, Shanghai, China, Sponsored by The IEEE Engineering in Medicine and Biology Society(EMBS), and International Association of Scientists in the Interdisciplinary Areas(IASIA);

Member of program committee, 2011 Asian Congress of Biotechnology, May 11-15, 2011, Shanghai, China;

Chairman, International Conference on Computational and System Biology, Oct. 22-24, 2010, Hangzhou, China, Sponsored by The IEEE Engineering in Medicine and Biology Society(EMBS), and International Association of Scientists in the Interdisciplinary Areas(IASIA);

Program Chair, International Conference on Computational System Biology, Suzhou, China, Sept. 9-11, 2010, co-sponsored by National Natural Science Foundation of China (NSFC), Academy of Mathematics and Systems Sciences of CAS (AMSS), Shanghai Institutes for Biological Sciences of CAS (SIBS), Shanghai Jiaotong University, Soochow University, Computational Systems Biology Society of ORSC, Systems Biology Technical Committee of IEEE SMC Society, and also technically sponsored by IEEE SMC Society;

Member of program committee, The 2010 IEEE International Conference on Bioinformatics and Biomedicine, Dec. 19-22, 2010, Hong Kong;

Chairman, International Conference on Computational and System Biology, Oct. 9-11, 2009, Shanghai, China, Sponsored by The IEEE Engineering in Medicine and Biology Society(EMBS), and International Association of Scientists in the Interdisciplinary Areas(IASIA);

Member of organizing committee, The 7th International Bioinformatics Workshop, June 19th-21st, 2009, Soochow University, Suzhou, China;

Member of organizing committee, The 8th International Bioinformatics Workshop, 2010, Wuhan, China;

Chairman, Theory and Application of Computational Chemistry, Sept. 23-27, 2008, Shanghai, China, one of the largest theoretical chemistry conferences attended by 1000 scientists with 50 plenary talks;

Chairman, 2nd IEEE Conferences on Bioinformatics and Biomedical Engineering, May 16-20, 2008, Shanghai, China;

Member of program committee, International Conference on Intelligent Data Engineering and Automated Learning(IDEAL), 2003-present


Recent Grants and Awards


  1. Microbial Metabolism in The Waste Treatment of Pig Farms, The National Key Technology Support Program, 2014-2016, project leader.

  2. Graduate Students Forum of Computational and System Biology, Shanghai Graduate Degree Commission, 2013-2014project leader.

  3. Software Development of Personalized Drug Design and Virtual Screening Service, National Innovation Funds, 2012-2015, project leader, project. No. 238312C26213202383.

  4. Fund for International Journal, Shanghai Jiaotong University, 2013-2014, project leader.

  5. Software Development For The Property Computation of Energetic Materials, Software Center, Chinese Academy of Engineering Physics, 2013-2014project leader.

  6. Joint Biophysics Lab., Shanghai Bureau of Foreign Expert, 2012-2013, project leader, project No. B2012-093.

  7. Ab Initio Molecular Dynamics Simulation of Typical Explosives, National Science Foundation of China, 2012-2015, Project Leader, Project No. 11174201.

  8. Multi-targets Drug Screening Technology Based on The Chinese Traditional Medicine Database, Ministry of Science and Technology, 2012-2015, PI, project No. 2012AA020307.

  9. Fundamental and Key Problem of Synthetic Biology, The National Basic Research Program of China(973), Ministry of Science and Technology, 2012-2015, PI, project No. 2012CB721000.

  10. The Major Project, Shanghai Commission of Science and Technology on The Structure of BK Channel And Molecular Mechanism Regulated by The Long Chain Fatty Acids, Prof. No11JC1406400,2011-2014, PI.

  11. The Interdisciplinary Research Project of Shanghai Jiaotong University on The Muti-scale Research of The Molecular Mechanism of antimicrobial peptide Minics, 2011-2013,project leader, Project No. AE0800006.

  12. The Major National 863 Project on Research and Development of Unified Software for SNPs of Drug-Metabolic Enzyme and Drug Response, Ministry of Science and Technology, 2008-2011, project leader, project No. 2007AA02Z333.

  13. The National Basic Research Program of China(973) on Fundamental Durability Problems of Aerospace Devices and Equipment, Ministry of Science and Technology, 2011-2014, PI, project No. 2011CB707500.

  14. The National Basic Research Program of China(973) on Fundamental and Key Problem of Artificial Vision, Ministry of Science and Technology, 2005-2014, PI, project No. 2005CB724303 and 2011CB707500.

  15. Molecular Dynamics Simulation of Typical Explosives, National Key Lab. on Explosive Science and Technology, 2009-2011, Project Leader, Project No. KFJJ09-02.

  16. Molecular Dynamics Simulation of Typical Explosives, National Key Lab. on Explosive Science and Technology, 2012-2014, Project Leader, Project No. KFJJ12-02.

  17. Drug Discovery Technology Based on Effective Components and Multi-Targets, Ph.D. Research Funds, Ministry of Education, Project Leader, 2012-2014, project No.: 20120073110057.

  18. Biophysics Joint Lab., Shanghai Bureau of Experts, 2012-2013, Project Leader.

  19. Funding For International Journal of “985” Third Phase, Shanghai Jiaotong University, 2013-2014, Project Leader.

  20. Publishing Funding for “Molecular Simulation and Computer Aided Drug Design”, National Publishing Funds, 2012-2013, Project Leader.

  21. Major Foreign High Level Expert Funding, National Expert Bureau, 2011-2013, Project Leader.

  22. Conference Grant for the International Conference on Computational and System Biology(ICCSB, 2009), Shanghai, China, Oct. 11-13, National Science Foundation.

  23. Design and Screening of Leading Compounds for Anti-Alzheimer Disease, and Relevant Theoretical Studies, National Science Foundation, 2009-2011, project leader, project No 30870476.

  24. Theoretical and Computational Method and its Application of Chemical Reactions in Complex Environments, National Science Foundation, 2008-2010, project leader, project No. 20773085.

  25. National Comprehensive Technology Platforms For Innovative Drug R&D, as an PI, 2009-2010, Project No. 2009ZX9301-007.

  26. Conference Grant for the Theory and Application of Computational Chemistry(TACC 2008), Shanghai, China, Sept. 23-27, National Science Foundation, project leader, project No. 20810302012, 2008.

  27. Conference Grant for the IEEE Bioformatics and Biomedical Engineering, Shanghai, China, May 16-18, National Science Foundation, project leader, 2008.

  28. Funding for International Journals by “985” funds from Jiaodatong University, project leader, 2008.

  29. Study on the aggregation mechanism of amyloid fibre, National Science Foundation, 2008-2011, PI, project No. 30770502.

  30. Theoretical Studies of The HMX Explosives, Chinese Academy of Engineering Physics and also National Key Lab. on Explosives, 2007-2009, project leader.

  31. The New Approach in Drug Design, Discoveries and Optimization of New Antibiotics Drugs, 2003-2005, Major Grant, The Tianjin Commission of Science and Technology, project leader, Project No. 033801911.

  32. Discoveries and Optimization of General Anti-viruse Drugs Based on Traditional Chinese Medecine Database, Major and Priority Grant from The Tianjin Commission of Science and Technology, project leader, Project No. 043185111-4, 2004-2006.

  33. Design, Screening, Synthesis and Optimization of Inhibitors Against SARS, The Tianjin Commission of Education, project leader, Project No. 20030001, 2004-2006.

  34. 3-D Structure Determination Using Bioinformatics, The Tianjin Commission of Science and Technology, project leader, Project No. 023618211, 2002-2005.

  35. Ab Initio Molecular Dynamics Simulation of Energetic Liquids, Chinese National Science Foudation, project leader, Project No. 10376024, 2004-2006.

  36. Unified Hydrophobic and Hydrophilic Potential and Its Application in The Drug Design, Chinese National Science Foudation, PI, Project No. 20373048, 2004-2006.


International Exchange Funding From Shanghai Jiaotong University


The Grand Master Awards and Honorary Professorship on behalf of the following leading scientists:


2007, Timothy A. Springer, Harvard University, Fellow of American Academy of Sciences

Gert Lubec, Vienna Medical University, Fellow of UK Academy of Sciences

2008, Martin Karplus, Harvard University, Fellow of American Academy of Sciences

Rudolph A. Marcus,Cal. Tech, 1992 Nobel Prize in Chemistry

2010, Dennis SalahubUniv. of Calgary, Fellow of Canadian Royal Society

Luc MontagnierPasteur Institute, 2008 Nobel Prize in Medicine and Physiology


Oversea Outstanding Scholars

2010, Kuo-Chen Chou, Gordon Life Science Institute, USranked No. 1 in terms of hot papers

Heping Zhang, Yale University, Enrico Clemmenti, Italy


Awards


  1. The Fifth Jiao Shanqing MMPH Research Award

  2. 横山亮次(Yokoyama Ryōji) Awards at Shanghai Jiaotong University, 2011.

  3. 2nd Prize of Scientific Advancement by CAMP, 2012 due to Screening and Drug Binding Mechanism of Anti-AIDS Drugs.

  4. 2nd Prize, Excellent Undergraduate Textbook Award, Shanghai Jiaotong University, “Molecular Simulation and Computer Aided Drug Design”, 2015.

  5. 2011-2012 Excellent Teacher, Shanghai Jiaotong Univresity

  6. Nominated for the 10 Most Important Scientific Advancement 2010-2011, Ministry of Education.

  7. Nominated for the Achievement in Asia Award (Robert T. Poe Prize)

  8. Research Council UK for China Summer School Competition

  9. Award from K.C.WONG EDUCATION FOUNDATION, Hong Kong for international conferences

  10. Shanghai Mengminwei Award for 2009.

  11. Shanghai Mengminwei Award for 2008.

  12. 2012 “Authors Contributed the Most” to the Chinese Science Bulletin.

  13. The excellent paper awards of 2006(the first time) by <Acta Pharmaceutica Sinica> for “HIV Inhibitor Screening Based on The Traditional Chinese Medicines Database”, Acta Pharmaceutica Sinica, 41(3), 241-246(2006)(Figure was placed on the cover of the issue).

  14. Shanghai Baiyulan Award for 2009.

  15. Shanghai Baiyulan Award for 2006.

  16. Shanghai Mengminwei Award for 2006.

  17. Honourable Mention for poster titled: "Ab Initio Molecular Dynamics Simulations of Molecular Collisions of Nitromethane", at the 12th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, Atlanta, June 2001.


Major Awards received by students

1. The best thesis award for undergraduate students, Beijing University to Li Lin, July, 2007.

2. The Morgan Stanley Award administrated by the Shanghai Jiaotong University to Li Lin, Oct. 2007.

3. The national first prize of mathematics modeling to students Liang Jianyi and Shang Yuan, Nov. 2007.

4. The National Awards For the Excellent Graduate Students awarded to Gu Ruoxiu, Dec. 2008, The DuPont Award For Gradauate Students, awarded to Gu Hui, Dec. 2008.

5. The National Awards For the Excellent Graduate Students awarded to Li Li, Dec. 2010, The Jienengke 3rd Prize For Gradauate Students, awarded to Chen Qi, Dec. 2009.

6. The Qiushi graduate student awards to Lian Peng, The Jienengke 2nd prize for Wang Ying, The Jenengke 3rd Prize for Li Li, Oct. 2011.

7. Mulan 1st Prize awarded to Gu Ruoxu, Guanghua 1st Prize to Chen Qi, Jienengke 2nd to Lian Peng, Jienengke 3rd to Li Li, Oct. 2012.

8. 2013 Shangjai Jiaotong University-AMD High Performance Computational Awards to YukunWang.


Patents

1. Dong-Qing Wei, K.C. Chou, Yiru Gan and Qishi Du, “A Polypeptide and Its Derivatives as Inhibitors Against SARS”, Patent No: CN 200410018679.3, 2005-01-05.

2. Dong-Qing Wei, Zhong-Dong Qiao, Ruo-Xu Gu, Chao-Xia Wang and Mao-Ping Tang, “The application of gx-50 in making drugs against Alzheimer's disease”, Patent No.: CN201010619738.82012-07-11.

3. Dong-Qing Wei, Yong Ye, Ruo-Xu Gu, Zhong-Dong Qiao, Hugo Arias, Bao-Bao Guo, “The application of Amides in Anti-Alzheimer's Drugs”, Patent Application No.: 201110269927.1Application Date:2011-9-6.

4. Dong-Qing Wei and Yu-Kun Ma,“Chemical synthetic methods for potential preventive and anti Alzheimer Disease- wgx50wgx51wgx52wgx180”Application No.:201110269927.1Application date2011-10-21.

5. Zhong-Dong Qiao, Xue-Feng Hou, Dong-Qing Wei, Chao-Xia Wang, Qing-Bo Dai, “Discovery and application of a skin aging delaying natural substance wgx50”, Application Date:2012-1-5.

6. Dong-Qing Wei and Yu-Kun Ma,“Cosmetic composition comprising wgx50 as anti-aging active ingredient and preparation method”Application No.201210442824.5, Application date:2012-10-20.

7. Dong-Qing Wei, Yu-Kun Ma and Zhong-Dong Qiao, “Anti-aging cosmetic composition comprising wgx50 and preparation method”, Application No.:201210595384.7Application date2012-12-12.

8. Dong-Qing Wei, Peng-Fei Liu, Yu-Kun Ma, Chao-Qun Xu and Jian-Wei Yao,“An integrated treatment system of liquid from pig farm”Application No.201210295596.3,Application date:2012-8-17.

9. Dong-Qing Wei, Dong-Hai Liu and Shen Zhang, “Manufacture of PGPR organic fertilizer using Extraction waste of Stevia”Application No.201210488302.9Application Date2012-11-26.


Software Copy Rights

1. Molecule search software based on Maccskey V1.0, 2009SR030823, 2009.08.05

2. Database of small molecules from national products or Traditional Medicines, 2009SR042815, 2009.09.27.

3. Drug metabolism prediction software based on neural networks V1.0, 2009SR056211, 2009.12.02.

4. SNPs prediction software of CYP 450 based on SVM V1.0, 2010SR019961, 2010.05.01.

5. DNA binding sites based on protein properties, 2010R11L055771, 2010.08.09.

6. Drug metabolism prediction software based on SVM, 2010R11L055833, 2010.08.09.

7. Software obtaining the active sites of proteins, 2010R11L055755, 2010.08.09.

8. Software searching the active sites of proteins based on the Convex Hull, 2010R11L055766, 2010.08.09.

9. The database processing software to predict the SNPs based on sequences, 2010R11L055742, 2010.08.09.

10. Molecule finger-print search software based on drug molecule database, V1.0, 2010SR042160, 2010.08.18.

11. Databases of SNPs and enzymatic properties of CYP450 enzymes V1.0, 2010SR042161, 2010.08.18.

12. Database of drugs-targets and screening platform based on networks V1.0, 2010SR042163, 2010.08.18.

13. deMon Gui, V1.0, 2012SR090355.


*Highly Qualified Personal Trained


Graduate Students Supervising


Name

University

Date

Project

Status

Ashma Sindhoo

Shanghai Jiaotong University

2015.9

Hadoop and Network Pharmacology

Ph.D. in progress

Juan Huang

Shanghai Jiaotong University

2015.9

Molecular Motors

Ph.D. in progress

Fang Li

Shanghai Jiaotong University

2014.7-

MD Simulations of Membrane Proteins

Ph.D. in progress

Xiaoqing Guan

Shanghai Jiaotong University

2013.9-

MD Simulations of Anti-Bacterial Peptides in Membrane Environment

Ph.D. in progress

Yanjing Wang

Shanghai Jiaotong University

2013.9-

Molecular Simulation, Drug Design, Molecular Docking

Ph.D. in progress

Qian Xu

Shanghai Jiaotong University

2013.9-

Statistical Models of Multi-targets Drug Screening

Ph.D. in progress

Chunwei Leng

Wuhan University of Technology

2013.4-2013.12

Condensed Matter Physics

Ph.D. in progress

Yuanyuan Qi

Sichuan University

2013.3-2016.6

Condensed Matter Physics

Ph.D. in progress

Huiyuan Zhang

Shanghai Jiaotong University

2012.9-

Simulation of Membrane and Protein

Ph.D. in progress

Yanzhi Bai

Shanghai Jiaotong University

2011.9-

High-pressure Solid CO2 Single-crystal Diffraction and Theoretical Studies

Ph.D. in progress

Hao Dai

Shanghai Jiaotong University

2011.9-

Bioinformatics

Ph.D. in progress

Huaimeng Fan

Shanghai Jiaotong University

2009.9-

Destabilizing Aβ42 Protofibrils with GX50: Mechanistic Insights from Molecular Dynamics Simulations

Ph.D. in progress

Liyue Bai

Shanghai Jiaotong University

2015.7-

SNP of CYP450

Master in progress

Shuang Hou

Shanghai Jiaotong University

2015.7-

Drug Conbination

Master in progress

Pan Tan

Shanghai Jiaotong University

2014.7-

Drug Conbination

Master in progress

Haifeng Yang

Shanghai Jiaotong University

2014.7-

Drug Screening

Master in progress

Xiaolin Hu

Shanghai Jiaotong University

2013.9-

Protein Engineering

Master in progress

Yuxi Zheng

Shanghai Jiaotong University

2013.9-

Molecular Simulations of Membrane Proteins

Master in progress


Students Graduated since 2005


Name

University

Date Graduated

Project

Status

Current Position

Yukun Wang

Shanghai Jiaotong University

2015.7-

New Algorithm of Free Energy Calculation

Membrane Permeation Mechanism of Antimi Crobial Peptides

Ph.D.

John Hopkins University

Li Zhang

Beijing Institute of Technology

2015.7

Applied Physics

Ph.D. in progress

Post-doc at Beijing Institute of Technology

Shouxin Cui

Shanghai Jiaotong University

2015.5-

Theoretical Study of TiZr Alloys

Ph.D.

Liaocheng University

Nina Ge

Sichuan Univrsity

2011.7-

Energetic Materials

Ph.D

Xinan University of Science and Technology

Kai Xu

Sichuan University

2010.7-

Energetic Materials

Ph.D.

Henan University Hydro-Power

Peng Lian

Shanghai Jiaotong University

2013.11

Hybrid Quantum Mechanics and Molecular Mechanics;

Drug Metabolism and Cytochrome P450 enzymes;

The Catalytic Mechanism of Cellulase

Ph.D.

Fudan University

Ruoxu Gu

Shanghai Jiaotong University

2013.11

Molecular Dynamics Simulation of M2 Channel

Ph.D.

Post Doc. Oakridge National Lab. USA

Chen Qi

Shanghai Jiaotong Univresity

2013.11

Impact of resistance mutations on inhibitor binding to HIV-1 integrase

Ph.D.

East China University of Science and Technology

Li Li

Shanghai Jiaotong University

2013.6

Study of SNPS in Human Cytochrome P450 and Protein-Chemical Interactions

Ph.D.

Post-doc in Germany

Mingzhu Zhao

Shanghai Jiaotong University

2013.6

Study on Predictions of Drug-Target Interactions And Drug Combinations

Ph.D.

Shanghai Jiaotong University

Ying Wang

Shanghai Jiaotong University

2012.6

Study on Structure and Function of Two Kinds of Important Proteins Based on MD Simulation

Ph.D.

Shanghai Academy of Agricultural Sciences

Xiaoli Yuan

Sichuan University

2012.5

Theoretical Study on Ealstic, Electronic Sturcture and Thermodynamic Properties of Zr Alloy

Ph.D.

Hehai University

Hongling Cui

Sichuan University

2011.7

Ab Initio Studies of HMX

Ph.D.

Henan Industrial University

Tao Zhang

Shanghai Jiaotong University

2011.7

CYP-nsSNP Database and Theoretical Study of Cyp-mediated Drug Metabolism

Ph.D.

Tianjin Medical University

Yi Xiong

Wuhan University

2011.5

The Study of Characterization and Prediction of Binding Sites on Proteins Based on Machine Learning Methods

Ph.D.

Assistant Professor at Shanghai Jiaotong University, China

Jing Chang

Sichuan University

2010.10

First-principles MD Simulations of Solid NM and β-HMX

Ph.D.

Sichuan Normal University

Yanli Zhang

South West Jiaotong University

2010.7

Mesoscopic Simulation of Aggregate Behavior of Fluoropolymers in the TATB-Based PBX

Ph.D.

Leshan College

Hong Liu

South West Jiaotong University

2009.7

Ab Initio MD Simulations of Nitromethane Liquids

Ph.D.

China Earthquake Research Institute

Laiyu Lu

Sichuan University

2009.7

Ab Initio Studies of HMX

Ph.D.

Sichuan Normal University

Jingfang Wang

Shanghai Institutes for Biological Sciences

2009.7

Molecular Dynamics Simulations of CYP450 SNPs

Ph.D.

Shanghai Jiaotong University

Xiaoli Guo

Shanghai Jiaotong University

2008.7

Cleavage Mechanism of the H5N1 Hemagglutinin by Trypsin and Furin

Ph.D.

Shanghai Jiaotong University


Yiqing Wei

Shanghai Jiaotong University

2015.7-

Genetic Islands

Master

Sina.com

Tangzhen Zhao

Shanghai Jiaotong University

2014.7-

MD Simulation of Membrane Proteins

M.Sc. in progress

Ph.D. Studies at Shanghai Jiaotong Univ.

Yifan Sun

Shanghai Jiaotong University

2014.7

Drug Combination Prediction

M.Sc.

Novatis

Jianping Lv

Shanghai Jiaotong University

2014.7

Molecular Dynamics Simulation on Proteins

M.Sc.

GM Shanghai

Lin Huang

Shanghai Jiaotong University

2013.7

Molecular Dynamics Simulation of M2 from Influenza A Virus

M.Sc.

Royal Institute of Technology
Roslagstullsbacken 15 SE-10691 Stockholm, Sweden

Chaohui Jin

Shanghai Jiaotong University

2013.4

Integration of Cyp450 Metabolism Database and Online Prediction of Compound Adme

M.Sc.

Self-employed

Shigao Chen

Shanghai Jiaotong University

2012.7

Virtual Screening for New Drug Candidates Against Alzheimer’s Disease Based on Stitch Database

M.Sc.

Patent Bureau Suzhou

Peisi He

Shanghai Jiaotong University

2012.7

The Molecular Dynamics Simulation Study of Influenza Virus B Proton Channel

M.Sc.

Simens Power

Quanyi Li

Liaoning University

2012.7

High-pressure Solid CO2 Single-crystal Diffraction and Theoretical Studies

M. Sc.


Juan Liang

Shanghai Jiaotong University

2012.7

MD Simulations

M.Sc.

Novatis Shanghai

Yanyan Qin

Liaoning University

2012.7

Quantum Studies of Nitromethane

M.Sc.


Yufang Wang

Shanghai Jiaotong University

2012.7

Study of the Functional Consequences of Single Amino-acid Substitution in Human Cytochrome p450

M.Sc.

Stockholm Univresity

Qiang Zhou

Shanghai Jiaotong University

2012.7

Prediction of Protein-ligand Interacition Based on Chemical Preference & Construction of Human Cytochrome P450 Substrate Database(CYP-Meta)

M.Sc.

Sina, Beijing

Xiaobing Li

Wuhan University

2012.5

MD Simulations

M.Sc.


Yilei Wen

Institute of Animal Science, Academia Sinica

2012.5

Statistical Modeling

M.Sc.

Master

Chaoqun Xu

Liaoning University

2012.4

Hypervelocity Impact Simulation of TC4 Alloy Based on Material Point Method

M.Sc.

Dongling Vibration Test Instrument Co., Ltd


Jian Yang

Liaoning University

2012.4

Energetic Materials

M.Sc.


Jiao Zhang

Liaoning University

2012.4

Ferroelectric Liquid Crystals

M.Sc.


Xiaolei Cui

Liaoning University

2011.12

Energy Materials

M.Sc.


Jing He

Shanghai Jiaotong University

2011.7

Prediction of the Protein-Ligand Binding Sites Based on Geometric Algorithm and Evolutionary Sequence Conservation

M.Sc.

Shanghai Data

Jue Li

Shanghai Jiaotong University

2011.7

Investigations of Drug-metabolized Enzyme Cytochrame p450 and their Implications for Personalized Drug— Drug-Metabolized Mechanism of CYP2E1

M.Sc.


Shanghai Auto Desk

Huimin Lv

Shanghai Jiaotong University

2011.7

Free Energy Calculations and Binding Analysis of Two Potential Anti-influenza Drugs with Polymerase Basic Protein-2 (pb2)


M.Sc.

Pfizer Shanghai

Zhaobin Xu

Shandong Univrsity

2011.7

Zinc Finger Stimulation and Optimization

M.Sc.

Villanova University

Liwei Yan

Liaoning University

2011.7

Ferroelectric Liquids

M.Sc.


Yu Yao

Shanghai Jiaotong University

2011.7

Mutation Probability of Cytochrome p450 Based on Ga-svm

M.Sc.

Pfizer Shanghai

Lin Gao

Liaoning University

2010.7

Ferroelectric Liquids

M.Sc.


Shuo Liu

Liaoning University

2010.7

Studies of HMX Using Different Force Fields

M.Sc.


Zhiyuan Xie

Shanghai Jiaotong University

2010.7

The Computational Model to Predict Accurately Inhibitory Activity for Inhibitors towards CYP3A4.

M.Sc.

BIG

Congying Dai

Henan Normal University

2010.6

Theoretical Studies of the Rate of Excited State Proton Transfer

M.Sc.

Nantong Cambridge International Exam Center

Hui Gu

Shanghai Jiaotong University

2009.7

Research on HIV-1 Protease Drug Resistance and Virtual screening for Possible Drug Candidates for Alzheimer's Disease.

M.Sc.

Ph.D in Rutgers University, USA

Xinchi Hou

Liaoning University

2009.7

CYP 450 Database

M.Sc.

University of British Columbia

Jihe Hu

Liaoning University

2009.7

Ferroelectric Liquids

M.Sc.

Philiphs

Dan Lian

Liaoning University

2009.7

LDA Studies of HMX

M.Sc.


Xijun Wang

Shanghai Jiaotong University

2009.7

Detonation Mechanism of Energetic Materials Using First Principle Modeling

Researcher/M.Sc.


Concordia University, Canada

Bei Tang

Shanghai Jiaotong University

2008.7

MD Simulations

M.Sc.

Simens HongZhou

Lu Wang

Liaoning university

2007.8

Ab Initio Studies of Al Clusters

M.Sc.

Hong Poly-tech University

Yingjie Wang

Liaoning university

2007.8

Effect of Dipole Elongation on the Ferroelectric Phases of Polar Liquids

M.Sc.


Yun Li

Tianjin Normal University

2007.7

3-D QSAR of Anti-Bacterial Molecules

M.Sc.

Tianjin Police School

Huachun Wei

Tianjin Normal University

2007.7

Molecular Insights of SAH Enzyme Catalysis and Implication for Inhibitor Design

M.Sc.

Tianjin Industrial University

Rui Zhang

Tianjin Normal University

2007.7

Drug Design against SARS

M.Sc.

University of Calgary

Huiqin Zheng

Tianjin Normal University

2007.7

Screening for New Agonists against Alzheimer’s Disease

M.Sc.

Henan Educational College

Chunfang Wang

Tianjin Normal University

2007.7

Structure and Vibrational Frequencies of Ph3PCl2 With Discrete Solvent Molecules and in Gas Phase


M.Sc.

Tianjing High School

Hui Gao

Tianjin Normal University

2006.7

QSAR of HIV Drug Candidates from the Traditional Medicine

M.Sc.

Zhejiang University

Weina Gao

Tianjin Normal University

2006.7

Agaritine and Its Derivatives Are Potential Inhibitors against HIV

Proteases

M.Sc.


Shuqing Wang

Tianjin Normal University

2006.7

Cleavable Peptides of SARSCoV Mpro and Chemical Modification of Octapeptides

M.Sc.

Tianjin Medical University

Wenhan Chang

Shanghai Jiaotong University

2014.7-

MD Simulations

Undergraduate

Ph.D. in US

Zhuofei Meng

Shanghai Jiaotong University

2014.7-

MD Simulations

Undergraduate

Ph.D. in US

Junqiang Jiang

Zhengzhou Information Enineering University

2012.9

DeMon GUI

B.Sc.


Songyao Ma

Shanghai Jiaotong University

2013.7

Construction and Analysis of Extremophile Gene Database

B.Sc.

Graduate Studies in US

Xiaolin Hu

Shanghai Jiaotong University

2013.7

The mechenism of Pyrococcus furiosus RecJ interac with ssDNA/ssRNA

B.Sc.

Shanghai Jiaotong University

Yiwei Zhou

Shanghai Jiaotong University

2013.7

Virtual Screening of New Drug Target on G-Protein Coupled Receptor Based on Statistical Models

B.Sc.

Academia Sinica

Huiying Yan

hanghai Jiaotong University

2013.7

MD Simulation Study of the M2 Proton Channel of Influenza Virus B

B.Sc.

hanghai Jiaotong University

Qian Cheng

Shanghai Jiaotong University

2012.7

Metabolic Database of CYP450

B.Sc.

University of Michigan

Hao Zhang

Shanghai Jiaotong University

2012.7

MD simulation of Amyloids

B.Sc.

Duke University

Qing Zhao

Shanghai Jiaotong University

2011.7

Bioinformatics Studies of CYP 450

B.Sc.

Yale University

Detian Deng

Shanghai Jiaotong University

2011.7

The Application of Bayesian Classification Method to Clinical Diagnosis and Prognosis

B.Sc.

John Hopkins University

Jiaqi Wu

Shanghai Jiaotong University

2011.7

Active ingredients based on traditional Chinese medicine and multi-target drug molecule screening

B.Sc.

Taiwan

Leyan Chu

Shanghai Jiaotong University

2010.10

Multi-Scale Modeling of Mucosal Cancer and Photodynamic Therapy

B.Sc.

MF in progress

Ge Gong

Shanghai Jiaotong University

2010.7

MD simulations of FXA

B.Sc.

University of Southern California

Pengfei Liu

Wuhan University of Technology

2010.3

Modulation of the Spontaneous Curvature and Bending Rigidity of Lipid Membranes by Interfacially Adsorbed Amphipathic Peptides

B.Sc.

Suzhou Fenghua Environmental Engineering Co., Ltd.


Roujie Chen

Shanghai Jiaotong University

2009.7

CYP450 and Absorption, Distribution, Metabolism and Excretion (ADME) of drug molecules

B.Sc.

Columbia University

Yuan Shang

Shanghai Jiaotong University

2009.7

Research of Substrate Selectivity A Mutant of Candida Antarctica Lipase B

B.Sc.

Hong Kong University of Science and Technology

Jianyi Liang

Shanghai Jiaotong University

2009.7

Chinese Traditional Medicine Database

B.Sc.

Shanghai Jiaotong University

Runfa Wu

Shanghai Jiaotong University

2009.7

DNA-S Modification

B.Sc.

Graduate Studies in US

Yao Zhou

Shanghai Jiaotong University

2009.7

Theoretical Studies of CYP450 Enzyme

B.Sc.

Shanghai Jiaotong University

Binglin Yue

Shanghai Jiaotong University

2009.7

MD Studies of Anti-Becteria Peptides

B.Sc.

Graduate Studies in US

Jingyi Yan

Shanghai Jiaotong University

2009.7

MD Simulation of CYP1E2

B.Sc.

University of British Columbia

Chengcheng Zhang

Shanghai Jiaotong University

2009.7

MD Simulation of CYP1D6

B.Sc.

University of British Columbia

Yuqing Zhong

Zhengzhou Univresity

2009.7

Biomedical Engieering, Electro-Neurophysiology

B.Sc.

University of North Texas

Mengchen Pu

Shanghai Jiaotong University

2008.7

SNP Prediction of CYP450

B.Sc.

Graduate studies in Europe

Jisi Tang

Shanghai Jiaotong University

2008.7

MD Simulation of CYP3A4

B.Sc.

Boston University

Shuhao Yu

Shanghai Jiaotong University

2008.7

Neural Network Modeling and QSAR

B.Sc.

Institute of Biological Sciences, Academia Sinica

Yuanli Zhang

Northwest University

2008.7

QM/MM Studies of Enzyme Catalysis

B.Sc.

University of Okahoma

He Zhang

Shanghai Jiaotong University

2007.7

MD Simulations of Water Channels

B.Sc.

University of Wisconsin


Visiting Scholars/Post-Doc.


Name

Institutions

Duration

Field of Studies

Degree

Professional Title

Xuan Xiao

Jingdezhen College

2007-2008

Bioinformatics

Ph.D.

Professor

Aixiu Li

Chinese Arforced Medical University

2007-2008

Computer Aided Drug Design

Ph.D.

Professor

Yongxiang Shi

Shangdong University

2009-2010

MD Simulation of Protein-DNA Interactions

Ph.D.

Associate Professor

Wencheng Li

South China Institute of Technology

2007-2008

Bioinformatics

Ph.D.

Post-doc Fellow

Bin Wang

Anhui Medical University

2012-2013

Biostatistics

Ph.D.

Associate Professor

Guangfu Ji

Chinese Academy of Engineering Physics

2012-2013

Condensed Matter Physics

Ph.D

Professor

Fenglei Yang

Shanghai University

2012-2013

Bioinformatics

Ph.D.

Lecturer

Linjing Zhao

Shanghai Technical University

2012-2013

Bioinformatics

M.Sc.

Lecturer

Tiantian Li

Guizhou College of Chinese Medicine

2012-2013

Computer Aided Drug Design

M. Sc.

Lecturer

Yonghong Zhang

Chongqing Medical College

2014-2015

Computer Aided Drug Design

Ph.D.

Lecturer

Bo Zhou

Guizhou Medical College

2014-2015

Computer Aided Drug Design

Ph.D.

Associated Professor

Diaxi Li

Shanghai University of Science and Technology

2015-2016

MD Simulation of Thermo-stability of Protein

Ph.D.

Associated Professor

Meena Kumari

Shanghai Jiaotong University

2015-2018

Drug Combination

Ph.D.

Post-Doc

Faez Iqbal Khan

Henan Institute of Technology

2015-2017

MD Simulation of Protein Catalysis

Ph.D.

Post-Doc

Yongkai Wei

Henan Institute of Technology

2015-

Ab initio MD of Energetic Materials

Ph.D.

Research Assistant Professsor

Kotb Attia

Shanghai Jiaotong University

2015-

Personalized Drug Design

Ph.D.

Post-Doc

Ran Huang

The University of Akron

2015-

Polymer Modeling

Ph.D.

Post-Doc