CURRICULUM VITAE 

Dongqing Wei 

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

 

  

Current Positions:

 

Professor, Feb.  2006- Present, Shanghai Jiaotong University,  the deputy director of the Luc Montagnier BioMedical Research Institute(LMBMRI), and a member at the Key Laboratory of Microbial Metabolism,Ministry of Education,  Acting Head, Department of Bioinformatics and Biostatistics, College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai, China

 

 Membership and Professional Affiliations

 

Editor-in-Chief, "Interdisciplinary Sciences";

One of The Managing Editors: J. Atomic and Molecular Physics, J. Explosion Science;

 

Guest Editor, "Current Pharmaceutical Biotechnology", "Current Drug Metabolism" ;

 

Review Editor: Frontiers in Genetics and Genomics;

 

Editorial Board:"Molecular Simulation", "Journal of Atomic and Molecular Physics" and "Journal of Biomedical Science and Engineering",  "International Journal of Biomedical Engineering and Consumer Health Informatics", "The Open Drug Discovery Journal", "J. Biomedical Research" and "Journal of Biophysical Chemistry", "World Journal of Condensed Matter Physics".

 

Referees of the following journals:

Biop. J., J. Biophys., BMC Systems Biology, JACS, J. Theor. Bio., Current Med. Chem., Med. Chem., JACS, J. of Chem. Phys.,Phys. Rev. Letters, Phys. Rev., Chem. Phys. Lett., J. Phys. Chem., PCCP,  J. Comp. Chem., Chem. Phys. Lett., BBRC, Mol. Phys., Mol. Simulation, BMC Microbiol., BBA,Amino 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. Info. Modeling, 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 Subdivision of Bioinformatics, Chinese Association For The Interdisciplinary Sciences on Mathematics, Mechanics, Physics and Advanced Technologies;

 

International Conferences Organized

 

 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;

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);

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

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

 

Summary of Research Interests

Cheminformatics/Bioinformatics, as well as, quantum & statistical mechanical theory and computer simulation of molecular clusters, liquids, liquid crystals, solid/liquid interfaces, energetic materials and biologically interesting systems, for example: computer aided drug design, enzyme catalysis, solvation of biological molecules, reaction mechanism of energetic organic liquids(nitromethane), proton transfer dynamics, ab initio density functional theory(DFT), ab initio molecular dynamics(AIMD), Car-Parrinello MD(CPMD), combined quantum and molecular mechanic techniques(QM/MM), structure and dynamics of ferroelectric liquid crystals,  double layers structures, dielectric relaxation and conductivity, dynamic solvation, equilibrium structure and  thermodynamics of electrolytes and polar  liquids.

Notable Professional Achievements

 

l        Our papers were cited more than 2700 times, the Phys. Rev. Lett. paper(68, 2043, 1992) was cited about 200 times.

 

l        We(D. Wei and G.N Patey, 1992, Phys. Rev. letters) have found that strongly interacting dipolar spheres can form a ferroelectric nematic phase. This was the first demonstration that dipolar forces alone can create an orientationally ordered liquid state. It is also the first time that the existence of a ferroelectric nematic phase has been established for a model liquid. This discovery has created a new direction in search for new liquid crystal materials

 

l        We made the first complete simulation of solid phase explosive reactions reported to date, where the solid NM undergoes chemical decomposition at about 2200 K under ambient pressure; 75 species and 100 elementary reactions were observed with the final products being H2O, CO2, N2 and CNCNC, and the explosive reactions were complete by reaching its final and non-reacting state, which is of far-reaching implication for design and development of new energetic materials (Phys. Rev. Letters, 105, 188302 (2010)

 

Patent 

1.        Dong-Qing Wei, K.C. Chou, Yiru Gan and Qishi Du, "A Polypeptide and Its Derivatives as Inhibitors Against SARS", Patent No: ZL 2004 1 0018679.3,  Feb. 15, 2006.

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 Application No.: 201010619738.8,Application Date:2010-12-28.

 

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.

 

List of Publications(partial list)

 

Papers published in referred SCI cited journals (listed according to number of citations, total SCI and EI cited papers more than 100, total number of citations over 2742, 4 papers cited more than 100 times, 19 papers cited more than 50 time, 31 papers cited more than 31 times, i.e., H factor 31- up to 2010-9)

 

1.        IF: 7.33-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 (2010).

2.        Cited 197 times, IF: 7.33 - 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 185 times, IF: 2.55 - 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).

4.        Cited 118 times, IF: 3.09 - 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).

5.        Cited 116 times, IF: 2.87 - 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 94 times, IF 3.88 - Suzanne Sirois, Dong-Qing Wei, Qishi Du, Kuo-Chen Chou, "Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points",  J. Chem. Info. Comput. Sci.,  44, 1111, 2004.

7.        Cited 93 times, IF: 3.09 -  D.Q. Wei, D.R. Salahub, "Hydrated Proton Clusters: Ab Initio Molecular Dynamics and Simulated Annealing", J. Chem. Phys.,  106, 6086(1997). 

8.        Cited 87 times, IF:8.58 - 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).

9.        Cited 80 times, IF: 3.09 - 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).

10.    Cited 75 times, IF: 3.09 - 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).

11.    Cited 71 times, IF:2.29 - 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).

12.    Cited 62 times, IF: 2.55 – 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) .

13.    Cited 58 times, IF: 2.40 - 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).

14.    Cited 58 times, IF: 1.76- 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).

15.    Cited 55 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).

16.    Cited 54 times, IF: 3.09-  D.Q. Wei and G. Patey, "Rotational Motion in Molecular Liquids", J. Chem. Phys. 91, 7113 (1989).

17.    Cited 54 times, IF: 2.55 - 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).

18.    Cited 52 times, IF: 2.29 - 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).

19.    Cited 52 times, IF: 3.09 - 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 Biochemistry,337, 262-270(2005).

20.    Cited 48 times, IF: 3.09 - Chandra, D.Q. Wei and G.N. Patey, "Microscopic theory of solvation dynamics in dipolar liquids", J. Chem. Phys., 99, 4926(1993).

21.    Cited 43 times - Weina Gao,Dong-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).

22.    Cited 42 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, 1,209(2005).

23.    Cited 42 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).

24.    Cited 41 times, IF: 3.09 - 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).

25.    Cited 41 times, IF: 2.55 - 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 39 times, IF: 3.09 - 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).

27.    Cited 39 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).

28.    Cited 35 times, IF: 1.37 - 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).

29.    Cited 34 times, IF: 3.88 - 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).

30.    Cited 34 times, IF: 2.71 - 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).

31.    Cited 31 times, IF: 2.55 - 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).

32.    Cited 29 times, IF: 3.09 - Chandra, D.Q. Wei and G.N. Patey, "The Frequency Dependent Conductivity of Electrolyte Solutions", J. Chem. Phys., 99, 2083(1993).

33.    Cited 29 times, IF: 3.09 - D.Q. Wei and G.N. Patey, "Dielectric Relaxation of Electrolyte Solution", J. Chem. Phys. 94, 6795 (1991).

34.    Cited 29 times, IF: 2.90 - 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).

35.    Cited 29 times, IF: 3.09 - 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).

36.    Cited 29 times, IF: 3.09 - 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).

37.    Cited 28 times, IF: 2.57 - 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).

38.    Cited 26 times, IF: 3.09 - 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).

39.    Cited 26 times IF: 2.55 - Lin Li, Dong-Qing 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).

40.    Cited 25 times, IF: 3.09 - 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).

41.    Cited 24 times, IF: 2.71 - Qishi Du, Dongqing Wei, Kuo-Chen Chou,"Correlations of Amino Acids in Proteins", Peptides, 24, 1863(2003).

42.    Cited 23 times, IF: 2.40 - 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).

43.    Cited 22 times IF: 3.88 - 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(2007) .

44.    Cited 21 times, IF: 3.09 - 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).

45.    Cited 19 times, IF: 3.09 - 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.

46.    Cited 19 times, IF: 3.09 - Chandra, D.Q. Wei and G.N. Patey, "Dielectric Relaxation of Dipolar Liquids", J. Chem. Phys., 99, 2068(1993).

47.    Cited 18 times, IF: 3.09 - 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).

48.    Cited 15 times, IF: 3.09 - D.Q. Wei and G.N. Patey, "Dielectric Relaxation of Liquid Mixtures", J. Chem. Phys. 94, 6785 (1991).

49.    Cited 14 times, IF:4.03 - D.Q. Wei, G.N. Patey and G.M. Torrie, "Double Layer Structure at an Ion-adsorbing Surface", J. Phys. Chem. 94, 4260 (1990).

50.    Cited 14 times, IF: 2.40 - G. Ayton, D.Q. Wei and G.N. Patey, "Liquid Crystal Phases of Dipolar Discotic Particles", Phys. Rev., E,  55, 447, 1997.

51.    Cited 14 times, IF: 2.71 - 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).

52.    Cited 12 times, IF: 2.60 - 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).

53.    Cited 11 times, IF: 2.55 - 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).

54.    Cited 9 times, IF:4.03 - 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).

55.    Cited 9 times, IF: 2.00 - 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).

56.    Cited 9 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, 173（2005）.

57.    Cited 9 times, IF: 2.40 - D.Q. Wei and G.N. Patey, "Dynamical Properties of a Ferroelectric Nematic Liquid Crystal", Phys. Rev., E, 47, 2954(1993).

58.    Cited 9 times, IF: 1.06 - 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).

59.    Cited 9 times, IF: 2.01 - Liu, H., Zhao, J.J., Du, J.G., Gong, Z.Z., Ji, G.F., Wei, D.Q, "High-pressure behavior of TATB crystal by density functional theory"., Physics Letters A 367, 383-388 (2007).

60.    Cited 9 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).

61.    Cited 7 times, IF: 3.09 - 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).

62.    Cited 7 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).

63.    Cited 6 times, IF: 3.88 - 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, 35, 375–382(2008).

64.    Cited 5 times, IF:0.97 - 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).

65.    Cited 4 times, IF: 2.40 - D.Q. Wei, "Field Induced Phase Transition of Simple Dipolar Fluids", Phys. Rev., E., 49, 2454-2457(1994).

66.    Cited 3 times, IF: 0.47 -D.Q. Wei, "Orientational Order in Polar Liquids, Effect of Quadrupole Moment", Mol. Crystals and Liq. Crystals, 269, 89(1995).

67.    Cited 2 times, IF:3.47 - 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).

68.    Cited 2 times, IF: 3.09 - 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).

69.    Cited 2 times, Hong Liu, Dongqing Wei, Jijun Zhao and Zhizheng Gong, "Ab Initio MD Studies of Nitromethane Under Compression", Chinese Journal of High Pressure Physics, 18,319(2004).

70.    Cited 2 times IF: 2.40- 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).

71.    Cited 2 times, IF:2.47 - 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).

72.    Cited 2 times, IF:1.64 - 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).

73.    Cited 1 times,  IF:0.97 - 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).

74.    Cited 1 times, IF: 0.62 - 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).

75.    Cited 1 times IF:0.72 - 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.

76.    Cited 1 times IF: 3.47 - 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).

77.    Cited 1 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).

78.    Cited 1 times, IF: 0.96 – Jing-Fang Wang, Dong-Qing Wei*, Chun-Fang Wang,Yong 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).

79.    Cited 1 times, IF:0.49 - 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.

80.     IF:4.351 - 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）.

81.    IF: 2.135 , 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).

82.    IF:0.987 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).

83.    IF: 1.269, 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, 845–852（2010）.

84.    IF:4.39-Peng Lian, Limin Angela Liu, Yongxiang Shi, Yuxiang Bu, Dongqing Wei, "Tethered-hopping model for protein-DNA binding and unbinding based on Sox2-Oct1-Hoxb1 ternary complex simulations", Biophys J.  98,1285-93(2010).

85.    IF:3.23 - 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).

86.    IF: 2.90 - 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).

 

Editorial

 

87.    Cited 1 times, IF: 3.89- Jing-Fang Wang and Dong-Qing, Wei*, "Role of Structural Bioinformatics and TCM databases in Pharmacogenomics", Pharmacogenomics, 10,  1213-1215(2009).

 

Invited reviews

 

88.    Cited 76 times, IF:4.71 – KC Chou, D.Q. Wei and QS, Du, "Progress in computational approach to drug development against SARS", Current Medicinal Chemistry, 13, 3263-3270( 2006).

89.    Cited 18 times, IF:2.86 - 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).

90.    Cited 9 times, IF: 4.71 - 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).

91.    Cited 8 times, IF: 4.47 - Jing-Fang Wang , Dong-Qing Wei*, Kuo-Chen Chou, "Pharmacogenomics and Personalized Use of Drugs", Current Topics in Medicinal Chemistry, 8, 1573-1579(2008).

92.    Cited 10 times, IF: 4.47 - Jing-fang Wang, Dong-Qing Wei*, Kuo-chen Chou*, "Drug candidates from traditional chinese medicines",  Current Topics Med. Chem, 8, 1656-1665(2008).

93.    IF: 1.68 - 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).

94.    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).

95.    IF: 1.68 - 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).

 

Monographs

 

96.     Dong-Qing Wei, Xijun Wang(editors), "Theory and Application of Computational Chemistry", AIP Conference Proceedings Volume 1102, American Institute of Physics Press, 2009. ISBN: 978-0-7354-0637-7.

97.     Limin Angela Liu, Dongqing Wei and Yixue li, "Interdisciplinary Research and Applications in Bioinformatics, Computational Biology, and Environmental Sciences",  ISBN:1609600649,  IGI Global, 2010.

98.     Limin Angela Liu, Dongqing Wei, Yixue Li and Huimin Lei, "Handbook of Research on Computational and Systems Biology: Interdisciplinary Applications", ISBN: 9781609604912, IGI Global, 2011.

99.     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 978-7-03-028262-0.

 

Books and proceeding chapters

 

100. Jing-Fang Wang and Dong-Qing Wei, "Protein Structure", in Bioinformatics, People’s Health Press, 2010(ISBN:9787117129381).

101.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 Ramoni,John Wiley, 2009(ISBN: 978-0-470-72723-2)- MIT and Harvard interdisciplinary special studies courses.

102.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).

103.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.

104.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.

105.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.

106.D.Q. Wei, F. Zhang and T. K. Woo, "First-Principle Simulations of Energetic Molecular Liquids", AIP Conference Proceedings,  620, 407-410(2002).

107. Cited 2 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.

108.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.

109.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.

110. 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.

111. 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.

112. 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.