Dr. Dong Qing Wei

Professor
Shanghai Jiaotong University, China

Highest Degree
PostDoc Fellow in Chemistry from University of British Columbia, Canada

My URL
https://livedna.org/86.5994

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Area of Interest:

Biomedical Sciences
Chemical Physics
Biochemistry
Biophysics
Medical Chemistry

Selected Publications

  1. Yuan, J.N., Y.K. Wei, X.Q. Zhang, X.R. Chen and G.F. Ji, 2017. Shock response of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX): The C-N bond scission studied by molecular dynamics simulations. J. Applied Phys., 10.1063/1.5005804.
    CrossRef  |  Direct Link  |  

  2. Yang, F., S. Hu, B. Li, V.M. Dwyer, H. Hassan, D.Q. Wei and P. Shi, 2017. A study of the dynamic relation between physiological changes and spontaneous expressions. Sci. Rep., 10.1038/s41598-017-07122-x.
    CrossRef  |  Direct Link  |  

  3. Xu, Q., Y. Xiong, H. Dai, K.M. Kumari, Q. Xu, H.Y. Ou and D.Q. Wei, 2017. PDC-SGB: Prediction of effective drug combinations using a stochastic gradient boosting algorithm. J. Theor. Biol., 417: 1-7.
    CrossRef  |  Direct Link  |  

  4. Song, K.F., G.F. Ji, K.M. Kumari and D.Q. Wei, 2017. Blending effect between n-decane and toluene in oxidation: A ReaxFF study. Mol. Simul., 10.1080/08927022.2017.1334882.
    CrossRef  |  Direct Link  |  

  5. Li, C.D., Q. Xu, R.X. Gu, J. Qub and D.Q. Wei, 2017. The dynamic binding of cholesterol to the multiple sites of C99: as revealed by coarse-grained and all-atom simulations. Phys. Chem. Chem. Phys., 19: 3845-3856.
    CrossRef  |  Direct Link  |  

  6. Khan, F.I., K. Bisetty, K.R. Gu, S. Singh, K. Permaul, M.I. Hassan and D.Q. Wei, 2017. Molecular dynamics simulation of chitinase I from Thermomyces lanuginosus SSBP to ensure optimal activity. Mol. Simul., 43: 480-490.
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  7. Khan, F.I., B. Nizami, R. Anwer, K.R. Gu, K. Bisetty, I. Hassan, D.Q. Wei, 2017. Structure prediction and functional analyses of a thermostable lipase obtained from Shewanella putrefaciens. J. Biomol. Struct. Dyn., 35: 2123-2135.
    CrossRef  |  Direct Link  |  

  8. Khan, F.I,. M. Aamir, D.Q. Wei, F. Ahmad and M.I. Hassan, 2017. Molecular mechanism of Ras-related protein Rab-5A and effect of mutations in the catalytically active phosphate-binding loop. J. Biomol. Struct. Dyn., 35: 105-118.
    CrossRef  |  Direct Link  |  

  9. Bai, Y., Z. Yu, R. Liu, N. Li and S. Yan et al., 2017. Pressure-induced crystallization and phase transformation of Para-xylene. Sci. Rep., 10.1038/s41598-017-05639-9.
    CrossRef  |  Direct Link  |  

  10. Zhang, H.Y., Q. Xu, Y.K. Wang, T.Z. Zhao, D. Hu and D.Q. Wei, 2016. Passive transmembrane permeation mechanisms of monovalent ions explored by molecular dynamics simulations. J. Chem. Theory Comput., 12: 4959-4969.
    CrossRef  |  Direct Link  |  

  11. Yuan, J., G. Ji, X. Chen, D.Q. Wei, F. Zhao and Q. Wu, 2016. Phase transition, thermodynamics properties and IR spectrum of α- and γ-RDX: First principles and MD studies. Chem. Phys. Lett., 644: 250-254.
    CrossRef  |  Direct Link  |  

  12. Wei, Y.Q., D.X. Bi, D.Q. Wei and H.Y. Ou, 2016. Prediction of type II toxin-antitoxin loci in klebsiella pneumoniae genome sequences. Interdiscip. Sci., 8: 143-149.
    CrossRef  |  Direct Link  |  

  13. Wei, Y.K., J.N. Yuan, F.I. Khan, G.F. Ji, Z.W. Gu and D.Q. Wei, 2016. Pressure induced superconductivity and electronic structure properties of scandium hydrides using first principles calculations. RSC Adv., 6: 81534-81541.
    CrossRef  |  Direct Link  |  

  14. Wang, Y.J., F.I. Khan, Q. Xu and D.Q. Wei, 2016. Recent studies of mitochondrial slc25: Integration of experimental and computational approaches. Current. Protein Pept. Sci., 18: 1389-2037.
    Direct Link  |  

  15. Qi, Y.Y., T. Zhang, Y. Cheng, X.R. Chen and D.Q. Wei, 2016. Lattice dynamics and thermal conductivity of calcium fluoride via first-principles investigation. J. Applied Phys., 10.1063/1.4942841.
    CrossRef  |  Direct Link  |  

  16. Kotni, M.K., M. Zhao and D.Q. Wei, 2016. Gene expression profiles and protein-protein interaction networks in amyotrophic lateral sclerosis patients with C9orf72 mutation. Orphanet J. Rare Dis., 11: 1-9.
    CrossRef  |  Direct Link  |  

  17. Khan, F.I., K. Bisetty, D.Q. Wei and M.I. Hassan, 2016. A pH based molecular dynamics simulations of chitinase II isolated from Thermomyces lanuginosus SSBP. Cogent Biol., (In Press). 10.1080/23312025.2016.1168336.
    CrossRef  |  

  18. Khan, F.I., D.Q. Wei, K.R. Gu, M.I. Hassan and S. Tabrez, 2016. Current updates on computer aided protein modeling and designing. Int. J. Biol. Macromol., 85: 48-62.
    CrossRef  |  Direct Link  |  

  19. Dai, H., Q. Xu, Y. Xiong, W.L. Liu and D.Q. Wei, 2016. Improved prediction of michaelis constants in cyp450-mediated reactions by resilient back propagation algorithm. Curr. Drug Metbolism, 17: 673-680.
    CrossRef  |  Direct Link  |  

  20. Zhao Y., J. Li, H. Gu, D. Wei, Y.C. Xu, W. Fu and Z. Yu, 2015. Conformational preferences of π-π stacking between ligand and protein, analysis derived from Crystal Structure Data. Interdiscip. Sci., 7: 211-220.
    CrossRef  |  Direct Link  |  

  21. Xu, K., D.Q. Wei, Z.Y. Wei, P. Lian and L. Huang et al., 2015. Extraordinary mechanical properties of monatomic C3N2 chain. Mol. Simul., 41: 256-261.
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  22. Li L., Y. Xiong, Z.Y. Zhang, Q. Guo, Q. Xu, H.H. Liow, Y.H. Zhang and D.Q. Wei, 2015. Improved feature-based prediction of SNPs in human cytochrome P450 enzymes. Interdiscip. Sci., 7: 65-77.
    CrossRef  |  Direct Link  |  

  23. Fan, H.M., R.X. Gu, Y.J. Wang, Y.L. Pi, Y.H. Zhang, Q. Xu and W.Q. Wei, 2015. Destabilization of alzheimer’s Aβ42 protofibrils with a novel drug candidate wgx-50 by molecular dynamics simulations. J. Phys. Chem. B, 119: 11196-11202.
    CrossRef  |  Direct Link  |  

  24. Chen, Q., X. Cheng, D. Wei and Q. Xu, 2015. Molecular dynamics simulation studies of the wild type and E92Q/N155H mutant of Elvitegravir-resistance HIV-1 integrase. Interdiscip. Sci., 7: 36-42.
    CrossRef  |  Direct Link  |  

  25. Zhao, M., H.T. Chang, Q. Zhou, T. Zeng, C.S. Shih, Z.P. Liu, L. Chen and D.Q. Wei, 2014. Predicting protein-ligand interactions based on chemical preference features with its application to new D-amino acid oxidase inhibitor discovery. Curr. Pharm. Des., 20: 5202-5211.
    Direct Link  |  

  26. Xu, K., D.Q. Wei, C.R. Chen and G.F. Ji, 2014. Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations. J. Mol. Mod., 10.1007/s00894-014-2438-7.
    CrossRef  |  Direct Link  |  

  27. Wei, Y.K., N.N. Ge, G.F. Ji, X.R. Chen, L.C. Cai and D.Q. Wei, 2014. Pressure induced metallization of SiH4(H2)2 via first-principles calculations. Comput. Mater. Sci., 88: 116-123.
    CrossRef  |  Direct Link  |  

  28. Wang, Y., T. Zhao, D. Wei, E. Strandberg, A. Ulrich and J. Ulmschneider, 2014. How reliable are molecular dynamics simulations of membrane active antimicrobial peptides? Elsevier Biochim. et Biophys. Acta (BBA)- Biomembr., 1838: 2280-2288.
    CrossRef  |  Direct Link  |  

  29. Wang, Y., D. Hu and D. Wei, 2014. Transmembrane permeation mechanism of charged methyl guanidine. J. Chem. Theory Comput., 10: 1717-1726.
    CrossRef  |  Direct Link  |  

  30. Wang, X.D., J.L. Huang, L. Yang, D.Q. Wei, Y.X. Qi and Z.L. Jiang, 2014. Identification of human disease genes from interactome network using graphlet interaction. PLoS One, 10.1371/journal.pone.0086142.
    CrossRef  |  Direct Link  |  

  31. Sun, Y., Y. Xiong, Q. Xu and D. Wei, 2014. A hadoop-based method to predict potential effective drug combination. Bio. Med. Res. Int., 2014: 1-5.
    CrossRef  |  Direct Link  |  

  32. Ma, L.N., Z.Z. Du, P. Lian and D.Q. Wei, 2014. A theoretical study on the mechanism of a superficial mutation inhibiting the enzymatic activity of CYP1A2. Interdiscip. Sci. Comput. Life Sci., 6: 25-31.
    CrossRef  |  Direct Link  |  

  33. Lian, P., H.B. Guo, J.C. Smith, D.Q. Wei and H. Guo, 2014. Catalytic mechanism and origin of high activity of cellulase tmcel12A at high temperature: A Quantum mechanical/molecular mechanical study. Cellulose, 21: 937-949.
    CrossRef  |  Direct Link  |  

  34. Lian, P., H.B. Guo, D. Riccardi, A. Dong and J. Parks et al., 2014. 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: 7211-7222.

  35. Ge, N.N., Y.K. Wei, Z.F. Song, X.R. Chen, G.F. Ji, F. Zhao and D.Q. Wei, 2014. Anisotropic responses and initial decomposition of condensed-phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multiscale shock technique. J. Phys. Chem. B., 118: 8691-8699.
    CrossRef  |  Direct Link  |  

  36. Zhang, Y., G. Ji, Z. Gong and D.Q. Wei, 2013. New coupling mechanism of the silane coupling agents in the TATB-based PBX. Mol. Simulat., 39: 423-427.
    CrossRef  |  Direct Link  |  

  37. Zhang, P., Z. Gong, G. Ji, S. Liu and D.Q. Wei, 2013. The first-principles study of structure and properties of ω-Ti2Zr. Comp. Mater. Sci., 74: 129-137.

  38. Wei, Y.K., N.N. Ge, G.F. Ji, X.R. Chen, L.C. Cai, S.Q. Zhou and D.Q. Wei, 2013. Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH 3 via first-principles calculations. J. Applied Phys., 114: 114905-114910.
    Direct Link  |  

  39. Wang, Y.K., D.Q. Wei, R.X. Gu, H.M. Fan and J. Ulmschneider, 2013. Rare event dynamics and its applications on the free energy calculations for membrane protein systems. Can. J. Chem., 91: 769-774.
    Direct Link  |  

  40. Tang, M., Z. Wang, Y. Zhou, W. Xu and S. Li et al., 2013. A novel drug candidate for Alzheimer disease treatment - gx-50 derived from Zanthoxylum Bungeanum. J. Alzheimer's Dis., 34: 203-213.
    PubMed  |  

  41. Lian, P., J. Li, D. Wang and D.Q. Wei, 2013. Car-Parrinello Molecular Dynamics/Molecular Mechanics (CPMD/MM) simulation study of coupling and uncoupling mechanisms of Cytochrome P450cam. J. Phys. Chem. B., 117: 7449-7856.
    Direct Link  |  

  42. Gu, R.X., L.A. Liu, Y.H. Wang, Q. Xu and D.Q. Wei, 2013. 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: 6042-6051.
    Direct Link  |  

  43. Gu, R.X., L.A. Liu and D.Q. Wei, 2013. Structural and energetic analysis on drug inhibition of the influenza A M2 proton channel. Trends Pharmacol. Sci., 34: 571-580.
    CrossRef  |  PubMed  |  

  44. Chen, S., R. Gu and D.Q. Wei, 2013. Virtual screening with respect to alpha7 nicotinic acetylcholine receptor for possible leads against Alzheimer's disease. J. Mol. Graphics Model., 39: 98-107.

  45. Zhang, T., Q. Zhou, Y. Pang, Y. Wang and C. Jin et al., 2012. CYP-nsSNP: A specialized database focused on effect of non-synonymous SNPs on function of CYPs. Interdisciplinary Sci. Comput. Life Sci., 4: 83-89.

  46. Zhang, T., M. Zhao, Y. Pang, W. Zhang, L.A. Liu and D.Q. Wei, 2012. Recent progress on bioinformatics, functional genomics, and metabolomics research of cytochrome P450 and its impact on drug discovery. Curr. Top. Med. Chem., 12: 1346-1355.
    PubMed  |  

  47. Zhang, T., H. Dai, L.A. Liu, D.F.V. Lewis and D.Q. Wei, 2012. Classification models for predicting cytochrome P450 enzyme-substrate selectivity. Mol. Inf., 31: 53-62.
    CrossRef  |  

  48. Zhang, T., D. Wei and K.C. Chou, 2012. A pharmacophore model specific to active site of CYP1A2 with a novel molecular modeling explorer and CoMFA. Med. Chem., 8: 198-207.
    PubMed  |  

  49. Yuan, X.L., D.Q. Wei, Y. Cheng, G.F. Ji, Q.M. Zhang and Z.Z. Gong, 2012. Pressure effects on elastic and thermodynamic properties intermetallic compound of Zr3Al. Comput. Mat. Sci., 58: 125-130.

  50. Yu, Y., X. Liu, J. He, M. Zhang, H. Li, D. Wei and Y. Song, 2012. Appendant structure plays an important role in amyloidogenic cystatin dimerization prior to domain swapping. J. Biomol. Struct. Dyn., 30: 102-112.
    CrossRef  |  

  51. Xu, J., Q. Gu, H. Liu, J.J. Zhou and X.Z. Bu et al., 2012. Chemomics and drug innovation. Sci. China Chem., 55: 1-15.

  52. Wei, D.Q., 2012. New drug design based on multi-targets and system biology approach in light of real time DNA sequencing technologies. Curr. Top. Med. Chem., 12: 1309-1309.
    PubMed  |  

  53. Wei, D.Q. and Q. Chen, 2012. Editorial: [SNPs of drug metabolic enzymes and personalized medicine part II]. Curr. Drug Metab., 13: 951-951.
    CrossRef  |  

  54. Wang, Y., X.L. Wu, D.Q. Wei, J.F. Wang and Y.X. Li, 2012. Autoinhibitory mechanism for the mutation-induced impaired FGF9 signaling. J. Chem. Inf. Model., 52: 2422-2429.
    PubMed  |  

  55. Wang, Y., Q. Zhou, H. Dai, T. Zhang and D. Wei, 2012. Prediction of the functional consequences of single amino-acid substitution in human cytochrome P450. Mol. Simul., 38: 1297-1307.
    Direct Link  |  

  56. Li, L., Q. Chen and D.Q. Wei, 2012. Bioinformatics tools for discovery and functional analysis of single nucleotide polymorphisms. Curr. Drug Metab., 13: 1012-1023.

  57. Li, L., D.Q. Wei, J.F. Wang, 2012. SCYPPred: A web-server for predicting human cytochrome P450 SNPs. Protein Peptide Lett., 19: 57-61.

  58. Li, J., D.Q. Wei, J.F. Wang, Z.T. Yu and K.C. Chou, 2012. Molecular dynamics simulations of CYP2E1. Med. Chem., 8: 208-221.

  59. Ge, N.N., Y.K. Wei, G.F. Ji, X.R. Chen, F. Zhao and D.Q. Wei, 2012. Initial decomposition of the condensed-phase β-HMX under shock waves: Molecular dynamics simulations. J. Phys. Chem. B., 116: 13696-13704.
    PubMed  |  

  60. Gao, J.H., L. Li, X. Wu and D.Q. Wei, 2012. BioNetSim: A Petri Net-based modeling tool for simulations of biochemical processes. Protein Cell, 3: 225-229.
    CrossRef  |  

  61. Cui, S., D.Q. Wei, H. Hu, W. Feng and Z. Gong, 2012. First-principles study of the structural and elastic properties of Cr2AlX (X=N, C) compounds. J. Solid State Chem., 191: 147-152.
    Direct Link  |  

  62. Cui, H.L., X.R. Chen, G.F. Ji and D.Q. Wei, 2012. The mesoscopic structure of β-HMX-based PBXs by dissipative particle dynamics simulation. Adv. Mat. Res., 403: 4430-4434.

  63. Zhang, Y., G. Ji, F. Zhao, Z. Gong, D. Wei, L. Chen and W. Li, 2011. Mesoscopic simulation of aggregate behaviour of fluoropolymers in the TATB-based PBX. Mol. Simulation, 37: 237-242.
    CrossRef  |  

  64. Zhang, T., Q. Chen, L. Li, L.A. Liu and D.Q. Wei, 2011. In silico prediction of CYP-mediated drug metabolism. Combinatorial Chem. High Throughput Screening, 14: 388-395.
    PubMed  |  

  65. Zhang, T., L. Liu, D. Lewis and D.Q. Wei, 2011. Long-range effects of a surface mutation on the enzymatic activity of cytochrome P450 1A2. J. Chem. Inf. Model., 51: 1336-1346.

  66. Zhang, L., G.F. Ji, F. Zhao, C.M. Meng and D. Wei, 2011. The first-principle studies of the crystal phase transitions: Fd3m-MgAl2O4→F4-3m-MgAl2O4. Physica B, 406: 335-338.
    Direct Link  |  

  67. Yuan, X.L., D.Q. Wei, X.R. Chen, Q.M. Zhang and Z.Z. Gong, 2011. The first-principles calculations for the elastic properties of Zr 2 Al under compression. J. Alloys Compd., 509: 769-774.
    CrossRef  |  

  68. Yao, Y., T. Zhang, Y. Xiong, L. Li, J. Huo and D.Q. Wei, 2011. Mutation probability of cytochrome P450 based on a genetic algorithm and support vector machine. Biotechnol. J., 6: 1367-1376.
    CrossRef  |  

  69. Wei, D.Q., L. Gao, J. Zhang, L.W. Yan and J.H. Hu et al., 2011. Role of dipole elongation in orientationally ordered liquids. Phys. Rev. E, 83: 061703-061707.
    PubMed  |  

  70. Wei, D.Q., 2011. SNPS of drug metabolic enzymes and personalized medicine: Part I. Curr. Drug Metab., 12: 411-411.
    PubMed  |  

  71. Lv, H.M., X.L. Guo, R.X. Gu and D.Q. Wei, 2011. Free energy calculations and binding analysis of two potential anti- influenza drugs with Polymerase basic protein-2 (PB2). Protein Pept. Lett., 18: 1002-1009.
    PubMed  |  

  72. Lian, P., D.Q. Wei, J.F. Wang and K.C. Chou, 2011. An allosteric mechanism inferred from molecular dynamics simulations on phospholamban pentamer in lipid membranes. PLoS One, Vol. 6 10.1371/journal.pone.0018587.
    CrossRef  |  

  73. Li, J., D.Q. Wei, J.F. Wang and Y.X. Li, 2011. A negative cooperativity mechanism of human CYP2E1 inferred from molecular dynamics simulations and free energy calculations. J. Chem. Inform. Modeling, 51: 3217-3225.
    CrossRef  |  

  74. He, J., D.Q. Wei, J.F. Wang and K.C. Chou, 2011. Predicting protein-ligand binding sites based on an improved geometric algorithm. Protein Peptide Lett., 18: 997-1001.
    Direct Link  |  

  75. Gu, R.X., Y.Q. Zhong and D.Q. Wei, 2011. Structural basis of agonist selectivity for different nAChR subtypes: Insights from crystal structures, mutation experiments and molecular simulations. Curr. Pharm. Design, 17: 1652-1662.
    PubMed  |  

  76. Gu, R.X., L.A. Liu, D.Q. Wei, J.G. Du, L. Liu and H. Liu, 2011. Free energy calculations on the two drug binding sites in the M2 proton channel. J. Am. Chem. Soc., 133: 10817-10825.
    CrossRef  |  PubMed  |  

  77. Chen, Q., T. Zhang, J.F. Wang and D.Q. Wei, 2011. Advances in human cytochrome P450 and personalized medicine. Curr. Drug Metab., 12: 436-444.
    PubMed  |  

  78. Arias, H.R., R.X. Gu, D. Feuerbach, B.B. Guo, Y. Ye and D.Q. Wei, 2011. Novel positive allosteric modulators of the human α7 nicotinic acetylcholine receptor. Biochemistry, 50: 5263-5278.
    CrossRef  |  

  79. Zi, J., D. Liu, P. Ma, H. Huang, J. Zhu, D.Q. Wei, J. Yang and C. Chen, 2010. Effects of CYP2C9*3 and CYP2C9*13 on Diclofenac Metabolism and Inhibition-based Drug-Drug Interactions. Drug Metab. Pharmacokinet., 25: 343-350.
    PubMed  |  

  80. Xu, K., X.R. Chen, D.Q. Wei and Q.Q. Gou, 2010. Surface corrugation in rotational and diffractive scattering of O(2) from LiF (001). Communi. Theoret. Physics., 54: 1112-1120.

  81. Xie, Z., T. Zhang, J.F. Wang, K.C. Chou and D.Q. Wei, 2010. The computational model to predict accurately inhibitory activity for inhibitors towardsCYP3A4. Comput. Biol. Med., 40: 845-852.
    CrossRef  |  

  82. Wang, Y., D.Q. Wei and J.F. Wang, 2010. Molecular dynamics studies on T1 lipase: Insight into a double-flap mechanism. J. Chem. Inform. Modeling, 50: 875-878.
    CrossRef  |  

  83. Wang, J., C. Zhang, D. Wei and Y. Li, 2010. Docking and molecular dynamics studies on CYP2D6. Chineese Sci. Bull., 55: 1877-1880.
    CrossRef  |  

  84. Tang, B., K. Gong, J.F. Wang and D.Q. Wei, 2010. Structure and molecular dynamics simulation of phospholamban. Chinese Sci. Bull., 55: 1619-1624.

  85. Lian, P., L.A. Liu, Y. Shi, Y. Bu and D. Wei, 2010. Tethered-hopping model for protein-DNA binding and unbinding based on Sox2-Oct1-Hoxb1 ternary complex simulations. Biophys. J., 98: 1285-1293.
    CrossRef  |  PubMed  |  Direct Link  |  

  86. Guo, X., J.F. Wang, Y. Zhu and D.Q. Wei, 2010. Recent progress on computer-aided inhibitor design of H5N1 influenza A. Curr. Comput. Aided Drug Design, 6: 139-146.
    Direct Link  |  

  87. Gu, H., H. Chen, D.Q. Wei and J.F. Wang, 2010. Molecular dynamics simulations exploring drug resistances in HIV-1 proteases. Chinese Sci. Bull., 55: 2677-2683.

  88. Cui, H.L., G.F. Ji, X.R. Chen, Q.M. Zhang, D.Q. Wei and F. Zhao, 2010. 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.
    CrossRef  |  

  89. Cui, H.L., G.F. Ji, J.J. Zhao, F. Zhao, X.R. Chen, Q.M. Zhang and D.Q. Wei, 2010. Ab initio and molecular dynamics studies of solid -HMX: Effects of hydrostatic pressure and high temperature. Mol. Simulation, 36: 670-681.

  90. Chen, Q., Z. Wang and D.Q. Wei, 2010. Progress in the applications of flux analysis of metabolic networks. Chinese Sci. Bull., 55: 2315-2322.
    Direct Link  |  

  91. Chang, J., X.R. Chen, D.Q. Wei and X.L. Yuan, 2010. Elastic constants and anisotropy of beta-BC2N under pressure. Physica B, 405: 3751-3755.
    Direct Link  |  

  92. Chang, J., P. Lian, D.Q. Wei, X.R. Chen, Q.M. Zhang and Z.Z. Gong, 2010. Thermal decomposition of the solid phase of nitromethane: Ab initio molecular dynamics simulations. Phys. Rev. Lett., 105: 188302-188305.
    CrossRef  |  

  93. Arias, H.R., R.X. Gu, D. Feuerbach and D.Q. Wei, 2010. Different interaction between the agonist JN403 and the competitive antagonist methyllycaconitine with the human α7 nicotinic acetylcholine receptor. Biochemistry, 49: 4169-4180.
    CrossRef  |  

  94. Zeng, Q.K., H.L. Du, J.F. Wang, D.Q. Wei, X.N. Wang, Y.X. Li and Y. Lin, 2009. Reversal of coenzyme specificity and improvement of catalytic efficiency of Pichia stipitis xylose reductase by rational site-directed mutagenesis. Biotechnol. Lett., 31: 1025-1029.
    CrossRef  |  

  95. Ye, Y., Y. Luo, C.F. Wang, D.Q. Wei, L.Z. Liu and Y.F. Zhao, 2009. Cycloaddition reaction of phosphonyl nitrile oxides to phosphaacetylene and alkene. Heteroat. Chem., 20: 95-100.
    CrossRef  |  

  96. Wang, J.F., K. Gong, D.Q. Wei, Y.X. Li and K.C. Chou, 2009. Molecular dynamics studies on the interactions of PTP1B with inhibitors: from the first phosphate-binding site to the second one. Protein Eng. Des. Selection, 22: 349-355.
    Direct Link  |  

  97. Wang, J.F., J.Y. Yan, D.Q. Wei and K.C. Chou, 2009. Binding of CYP2C9 with diverse drugs and its implications for metabolic mechanism. Med. Chem., 5: 263-270.
    Direct Link  |  

  98. Wang, J.F., C.C. Zhang, K.C. Chou and D.Q. Wei, 2009. Structure of cytochrome P450s and personalized drug. Curr. Med. Chem., 16: 232-244.
    PubMed  |  

  99. Wang, J.F. and D.Q. Wei, 2009. Role of structural bioinformatics and TCM databases in Pharmacogenomics. Pharmacogenomics, 10: 1213-1215.
    CrossRef  |  

  100. Lu, L.Y., D.Q. Wei, X.R. Chen, G.F. Ji and X.J. Wang et al., 2009. The pressure induced phase transition of the solid β-HMX. Mol. Phys., 107: 2373-2385.

  101. Li, W., B. Yang, Y. Wang, D.Q. Wei, C. Whiteley and X. Wang, 2009. Molecular modeling of substrate selectivity of Candida antarctica lipase B and Candida rugosa lipase towards c9, t11- and t10, c12-conjugated linoleic acid. J. Mol. Catal. B: Enzymatic, 57: 299-303.
    Direct Link  |  

  102. Gu, R.X., H. Gu, Z.Y. Xie, J.F. Wang, H.R. Arias, D.Q. Wei and K.C. Chou, 2009. Possible drug candidates for alzheimers disease deduced from studying their binding interactions with 7 nicotinic acetylcholine receptor. Med. Chem., 5: 250-262.
    CrossRef  |  

  103. Gong, K., L. Li, J.F. Wang, F. Cheng, D.Q. Wei and K.C. Chou, 2009. Binding mechanism of H5N1 influenza virus neuraminidase with ligands and its implication for drug design. Med. Chem., 5: 242-249.
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  104. Cui, H.L., G.F. Ji, X.R. Chen, W.H. Zhu, F. Zhao, Y. Wen and D.Q. Wei, 2009. First-principles study of high-pressure behavior of solid β-HMX. J. Phys. Chem. A, 114: 1082-1092.
    CrossRef  |  

  105. Zhu, J., Y. Cheng, T.C. Bai, Y. Lu, Z. Chang, D. Wei and G. Stell, 2008. Solvent dynamics effect in condensed-phase electron-transfer reactions. J. Phys. Chem. B, 112: 3735-3745.
    CrossRef  |  

  106. Wei, D.Q., J.F. Wang, C. Chen Y. Li and K.C. Chou, 2008. Molecular modeling of two CYP2C19 SNPs and its implications for personalized drug design. Protein Peptide Lett., 15: 27-32.
    PubMed  |  Direct Link  |  

  107. Wang, J.F., D.Q. Wei, H.L. Du, Y.X. Li and K.C. Chou, 2008. NADP-Dependence of Candida tropicalis strain Ct1799 xylose reductase by molecular modeling studies. Open Bioinform. J., 2: 72-79.

  108. Wang, J.F., D.Q. Wei and K.C. Chou, 2008. Pharmacogenomics and personalized use of drugs. Curr. Top. Med. Chem., 8: 1573-1579.
    PubMed  |  

  109. Wang, J.F., D.Q. Wei and K.C. Chou, 2008. Drug candidates from traditional chinese medicines. Curr. Top. Med. Chem., 8: 1656-1665.
    PubMed  |  

  110. Lu, L.Y., D.Q. Wei, D. Lian, X. Chen, G. Ji, Q. Zhang and Z. Gong, 2008. The first-principle DFT studies of structural and vibrational properties of solid β-HMX under compression. Mol. Phys., 106: 2569-2580.

  111. Lai-Yu, L., W. Dong-Qing, C. Xiang-Rong and J. Guang-Fu, 2008. First-principles calculations of structures and electronic properties of solid pentaerythritol under pressure. Chin. Phys. Lett., 25: 3368-3371.
    CrossRef  |  

  112. Guo, X.L., L. Li, D.Q. Wei, Y.S. Zhu and K.C. Chou, 2008. Cleavage mechanism of the H5N1 hemagglutinin by trypsin and furin. Amino acids, 35: 375-382.
    CrossRef  |  

  113. Cui, H.L., X.R. Chen, G.F. Ji and D.Q. Wei, 2008. Structures and phase transition of GaAs under pressure. Chin. Phys. Lett., 25: 2169-2172.

  114. Zheng, H., D.Q. Wei, R. Zhang, C. Wang, H. Wei and K.C. Chou, 2007. Screening for new agonists against alzheimers disease. Med. Chem., 3: 488-493.
    CrossRef  |  

  115. Zhang, R., D.Q. Wei, H.C. Wei, L.B. Qu, R.L. Li, C. Chen and Y.X. Li, 2007. Progress of pharmacogenomics and individual drug design. Prog. Pharm. Sci., 31: 241-246.

  116. Wei, H., R. Zhang, C. Wang, H. Zheng, A. Li, K.C. Chou and D.Q. Wei, 2007. Molecular insights of SAH enzyme catalysis and implication for inhibitor design. J. Theoretical Biol., 244: 692-702.
    CrossRef  |  

  117. Wei, D.Q., Y.J. Wang, L. Wang, Z.Z. Gong, Y.X. Guo and Y.S. Zhu, 2007. Molecular dynamics simulations of dipolar fluids in orientationally ordered phases. Phys. Rev. E , 75: 061702-061707.
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  118. Wang, S.Q., Q.S. Du, K. Zhao, A.X. Li, D.Q. Wei and K.C. Chou, 2007. Virtual screening for finding natural inhibitor against cathepsin-L for SARS therapy. Amino Acids, 33: 129-135.
    CrossRef  |  

  119. Wang, J.F., D.Q. Wei, Y. Lin, Y.H. Wang, H.L. Du, Y.X. Li and K.C. Chou, 2007. 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. Biochem. Biophys. Res. Commun., 359: 323-329.
    CrossRef  |  

  120. Wang, J.F., D.Q. Wei, L. Li, S.Y. Zheng, Y.X. Li and K.C. Chou, 2007. 3D structure modeling of cytochrome P450 2C19 and its implication for personalized drug design. Biochem. Biophys. Res. Commun., 355: 513-519.
    CrossRef  |  

  121. Wang, J.F., D.Q. Wei，C.F. Wang，Y. Ye and Y.X. Li et al., 2007. A theoretical study on the mechanism of 2:1 1, 3 dipolar cycloaddition reactions. J. Theor. Comp. Chem., 6: 861-867.
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  122. Wang, C.F., H.Q. Zheng, H.C. Wei, R. Zhang, H.F. Chen and D.Q. Wei, 2007. DFT Studies of Ph3PCl2 in gas phase and solution. J. Theor. Comp. Chem., 6: 511-521.

  123. Sirois, S., R. Zhang, W. Gao, H. Gao, Y. Li, H. Zheng and D.Q. Wei, 2007. Discovery of potent anti-SARS-CoV MPro inhibitors. Curr. Comput. Aided Drug Design, 3: 341-352.
    CrossRef  |  

  124. Liu, H., J. Zhao, J. Du, Z. Gong, G. Ji and D. Wei, 2007. High-pressure behavior of TATB crystal by density functional theory. Phys. Lett. A, 367: 383-388.
    CrossRef  |  

  125. Li, Y., D.Q. Wei, W.N. Gao, H. Gao and B.N. Liu et al., 2007. Computational approach to drug design for oxazolidinones as antibacterial agents. Med. Chem., 3: 576-582.
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  126. Li, L., D.Q. Wei, J.F. Wang and K.C. Chou, 2007. Computational studies of the binding mechanism of calmodulin with chrysin. Biochem. Biophys. Res. Commun., 358: 1102-1107.
    CrossRef  |  

  127. Guo, X., Y. Zhu, P. Shi, H. Zhou and J. Yao et al., 2007. Genetic insight of the H5N1 hemagglutinin cleavage site. Chin. Sci. Bul., 52: 2374-2379.
    CrossRef  |  

  128. Gao, W.N., D.Q. Wei, Y. Li, H. Gao, W.R. Xu, A.X. Li and K.C. Chou, 2007. Agaritine and its derivatives are potential inhibitors against HIV proteases. Med. Chem., 3: 221-226.
    CrossRef  |  

  129. Chen, H.F., M.Y. Wu, Z. Wang and D.Q. Wei, 2007. Insight into the metabolism rate of quinone analogues from molecular dynamics simulation and 3D-QSMR methods. Chem. Boil. Drug Des., 70: 290-301.
    CrossRef  |  

  130. Zhang, R., D.Q. Wei, Q.S. Du and K.C. Chou, 2006. Molecular modeling studies of peptide drug candidates against SARS. Med. Chem., 2: 309-314.
    CrossRef  |  

  131. Wei, D.Q., R. Zhang, Q.S. Du, W.N. Gao and Y. Li et al., 2006. Anti-SARS drug screening by molecular docking. Amino Acids, 31: 73-80.
    CrossRef  |  

  132. Liu, H., J. Zhao, G. Ji, Z. Gong and D. Wei, 2006. Compressibility of liquid nitromethane in the high-pressure regime. Phys. B, 382: 334-339.
    CrossRef  |  

  133. Liu, H., J. Zhao, G. Ji, D. Wei and Z. Gong, 2006. Vibrational properties of molecule and crystal of TATB: A comparative density functional study. Phys. Lett. A, 358: 63-69.
    CrossRef  |  

  134. Kem, W., F. Soti, K. Wildeboer, S. LeFrancois and K. MacDougall et al., 2006. The nemertine toxin anabaseine and its derivative DMXBA (GTS21): Chemical and pharmacological properties. Marine Drugs, 4: 255-273.
    CrossRef  |  

  135. Gan, Y.R., H. Huang, Y.D. Huang, C.M. Rao and Y. Zhao et al., 2006. Synthesis and activity of an octapeptide inhibitor designed for SARS coronavirus main proteinase. Peptides, 27: 622-625.
    CrossRef  |  

  136. Deng, L., J. Zhao, Z. Gong and D. Wei, 2006. First-principles study of orthorhombic perovskites MgSiO3 up to 120 gpa and its geophysical implications. Chinese Phys. Lett., 23: 2334-2337.
    CrossRef  |  

  137. Chou, K.C., D.Q. Wei, Q.S. Du, S. Sirois and W.Z. Zhong, 2006. Progress in computational approach to drug development against SARS. Curr. Med. Chem., 13: 3263-3270.
    PubMed  |  

  138. Bai, Y., D. Wang, Z.X. Yu, Y. Jia, F.Y. Zhu, D. Wei, W.Z. Zhong and K.C. Chou, 2006. Ecdysterone determination of niuxi by near-infrared diffuse reflection spectroscopy. Spectroscopy, Vol. 21. .
    Direct Link  |  

  139. Sirois, S., G. Hatzakis, D. Wei, Q. Du and K.C. Chou, 2005. Assessment of chemical libraries for their druggability. Comput. Biol. Chem., 29: 55-67.
    CrossRef  |  

  140. Sirois, S., C.M. Tsoukas, K.C. Chou, D. Wei, C. Boucher and G.E. Hatzakis, 2005. Selection of molecular descriptors with artificial intelligence for the understanding of HIV-1 protease peptidomimetic inhibitors-activity. Med. Chem., 1: 173-184.
    Direct Link  |  

  141. Du, Q., S. Wang, D. Wei, S. Sirois and K.C. Chou, 2005. Molecular modeling and chemical modification for finding peptide inhibitor against severe acute respiratory syndrome coronavirus main proteinase. Analyt. Biochem., 337: 262-270.
    CrossRef  |  

  142. Shu-Qing, W., L. Hong, D. Qi-Shi and W. Dong-Qing, 2004. Prediction of protein structural classes based on correlations of amino acid residues. Acta Phys. Chim. Sin., 20: 498-502.
    CrossRef  |  

  143. Du, Q.S., S.Q. Wang, Y. Zhu, D.Q. Wei, H. Guo, S. Sirois and K.C. Chou, 2004. Polyprotein cleavage mechanism of SARS CoV M< sup> pro and chemical modification of the octapeptide. Peptides, 25: 1857-1864.
    CrossRef  |  

  144. Du, Q.S., D.Q. Wei and A.X. Li, 2004. Quantum chemical description for molecular lipophilicity and hydrophilicity: I. Molecular lipophilic and hydrophilic surface. Chem. J. Chin. Univ., 25: 1706-1710.
    Direct Link  |  

  145. Du, Q., D. Wei and K.C. Chou, 2003. Correlations of amino acids in proteins. Peptides, 24: 1863-1869.
    CrossRef  |  

  146. Du, Q. and D. Wei, 2003. 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.
    CrossRef  |  

  147. Wei, D., H. Guo and D.R. Salahub, 2001. Conformational dynamics of an alanine dipeptide analog: An ab initio molecular dynamics study. Phys. Rev. E, Vol 64 .
    Direct Link  |  

  148. Ayton, G., D.Q. Wei and G.N. Patey, 1997. Liquid crystal phases of dipolar discotic particles. Phys. Rev. E, 55: 447-454.
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  149. Wei, D.Q. and L. Blum, 1995. Solvation thermodynamic functions as given by the mean spherical approximation and their behavior near the critical region of solvent. J. Chem. Phys., Vol. 102. 10.1063/1.469469.
    CrossRef  |  Direct Link  |  

  150. Wei, D.Q., 1994. Field-induced phase transitions of simple dipolar fluids. Phys. Rev., E., 49: 2454-2457.
    CrossRef  |  Direct Link  |  

  151. Wei, D. and G.N. Patey, 1993. Dynamical properties of a ferroelectric nematic liquid crystal. Phys. Rev. A, 47: 2954-2957.

  152. Wei, D., G.N. Patey and G.M. Torrie, 1990. Double-layer structure at an ion-adsorbing surface. J. Phys. Chem., 94: 4260-4268.
    CrossRef  |  

  153. Wei, D. and L. Blum, 1987. Internal energy in the mean spherical approximation as compared to Debye-Huckel theory. J. Phys. Chem., 91: 4342-4343.
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