Dong-Qing Wei - Publications

Department of Bioinformatics and Biological Statistics Shanghai Jiao Tong University, Shanghai, Shanghai Shi, China 

81 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Khan MT, Chinnasamy S, Cui Z, Irfan M, Wei DQ. Mechanistic analysis of A46V, H57Y, and D129N in pyrazinamidase associated with pyrazinamide resistance. Saudi Journal of Biological Sciences. 27: 3150-3156. PMID 33100877 DOI: 10.1016/J.Sjbs.2020.07.015  0.305
2020 Khan A, Khan M, Saleem S, Babar Z, Ali A, Khan AA, Sardar Z, Hamayun F, Ali SS, Wei DQ. Phylogenetic Analysis and Structural Perspectives of RNA-Dependent RNA-Polymerase Inhibition from SARs-CoV-2 with Natural Products. Interdisciplinary Sciences, Computational Life Sciences. PMID 32617855 DOI: 10.1007/S12539-020-00381-9  0.313
2020 Junaid M, Li CD, Li J, Khan A, Ali SS, Jamal SB, Saud S, Ali A, Wei DQ. Structural Insights of Catalytic Mechanism in Mutant Pyrazinamidase of Mycobacterium Tuberculosis. Journal of Biomolecular Structure & Dynamics. 1-23. PMID 32340563 DOI: 10.1080/07391102.2020.1761879  0.31
2020 Khan MT, Ali S, Zeb MT, Kaushik AC, Malik SI, Wei DQ. Gibbs Free Energy Calculation of Mutation in PncA and RpsA Associated With Pyrazinamide Resistance. Frontiers in Molecular Biosciences. 7: 52. PMID 32328498 DOI: 10.3389/Fmolb.2020.00052  0.329
2020 Kaushik AC, Mehmood A, Dai X, Wei DQ. A comparative chemogenic analysis for predicting Drug-Target Pair via Machine Learning Approaches. Scientific Reports. 10: 6870. PMID 32322011 DOI: 10.1038/S41598-020-63842-7  0.31
2020 Li Z, Chinnasamy S, Zhang Y, Wei DQ. Molecular dynamics simulation and binding free energy calculations of Microcin J25 Binding to the FhuA Receptor. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 32241226 DOI: 10.1080/07391102.2020.1751293  0.327
2019 Khan A, Ashfaq-Ur-Rehman, Junaid M, Li CD, Saleem S, Humayun F, Shamas S, Ali SS, Babar Z, Wei DQ. Dynamics Insights Into the Gain of Flexibility by Helix-12 in ESR1 as a Mechanism of Resistance to Drugs in Breast Cancer Cell Lines. Frontiers in Molecular Biosciences. 6: 159. PMID 32039233 DOI: 10.3389/Fmolb.2019.00159  0.312
2019 Zhang YF, Wang X, Kaushik AC, Chu Y, Shan X, Zhao MZ, Xu Q, Wei DQ. SPVec: A Word2vec-Inspired Feature Representation Method for Drug-Target Interaction Prediction. Frontiers in Chemistry. 7: 895. PMID 31998687 DOI: 10.3389/Fchem.2019.00895  0.309
2019 Mehmood A, Khan MT, Kaushik AC, Khan AS, Irfan M, Wei DQ. Structural Dynamics Behind Clinical Mutants of PncA-Asp12Ala, Pro54Leu, and His57Pro of Associated With Pyrazinamide Resistance. Frontiers in Bioengineering and Biotechnology. 7: 404. PMID 31921809 DOI: 10.3389/Fbioe.2019.00404  0.307
2019 Chu Y, Kaushik AC, Wang X, Wang W, Zhang Y, Shan X, Salahub DR, Xiong Y, Wei DQ. DTI-CDF: a cascade deep forest model towards the prediction of drug-target interactions based on hybrid features. Briefings in Bioinformatics. PMID 31885041 DOI: 10.1093/Bib/Bbz152  0.311
2019 Chinnasamy S, Selvaraj G, Selvaraj C, Kaushik AC, Kaliamurthi S, Khan A, Singh SK, Wei DQ. Combining in silico and in vitro approaches to identification of potent inhibitor against phospholipase A2 (PLA2). International Journal of Biological Macromolecules. 144: 53-66. PMID 31838071 DOI: 10.1016/J.Ijbiomac.2019.12.091  0.343
2019 Shan X, Wang X, Li CD, Chu Y, Zhang Y, Xiong YI, Wei DQ. Prediction of CYP450 Enzyme-Substrate Selectivity Based on the Network-based Label Space Division Method. Journal of Chemical Information and Modeling. PMID 31603319 DOI: 10.1021/Acs.Jcim.9B00749  0.307
2019 Chinnasamy S, Selvaraj G, Kaushik AC, Kaliamurthi S, Selvaraj C, Singh SK, Thirugnanasambandam R, Gu K, Wei DQ. Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: Assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations. Journal of Biomolecular Structure & Dynamics. 1-16. PMID 31583965 DOI: 10.1080/07391102.2019.1674695  0.309
2019 Li K, Du Y, Li L, Wei DQ. Bioinformatics approaches for anti-cancer drug discovery. Current Drug Targets. PMID 31549592 DOI: 10.2174/1389450120666190923162203  0.304
2019 Kaushik AC, Gautam D, Nangraj AS, Wei DQ, Sahi S. Protection of Primary Dopaminergic Midbrain Neurons Through Impact of Small Molecules Using Virtual Screening of GPR139 Supported by Molecular Dynamic Simulation and Systems Biology. Interdisciplinary Sciences, Computational Life Sciences. PMID 31177377 DOI: 10.1007/S12539-019-00334-X  0.324
2019 Junaid M, Li CD, Shah M, Khan A, Guo H, Wei DQ. Extraction of molecular features for the drug discovery targeting protein-protein interaction of Helicobacter pylori CagA and tumor suppressor protein ASSP2. Proteins. PMID 31134671 DOI: 10.1002/Prot.25748  0.313
2019 Wang Q, Mehmood A, Wang H, Xu Q, Xiong Y, Wei DQ. Computational Screening and Analysis of Lung Cancer Related Non-Synonymous Single Nucleotide Polymorphisms on the Human Kirsten Rat Sarcoma Gene. Molecules (Basel, Switzerland). 24. PMID 31117243 DOI: 10.3390/Molecules24101951  0.301
2019 Qu SY, Xu Q, Wu W, Li F, Li CD, Huang R, Ding Q, Wei DQ. An Unexpected Dynamic Binding Mode between Coagulation Factor X and Rivaroxaban Reveals Importance of Flexibility in Drug Binding. Chemical Biology & Drug Design. PMID 31108011 DOI: 10.1111/Cbdd.13568  0.329
2019 Khan MT, Khan A, Rehman AU, Wang Y, Akhtar K, Malik SI, Wei DQ. Structural and free energy landscape of novel mutations in ribosomal protein S1 (rpsA) associated with pyrazinamide resistance. Scientific Reports. 9: 7482. PMID 31097767 DOI: 10.1038/S41598-019-44013-9  0.301
2019 Khan A, Kaushik AC, Ali SS, Ahmad N, Wei D. Deep-learning-based target screening and similarity search for the predicted inhibitors of the pathways in Parkinson's disease Rsc Advances. 9: 10326-10339. DOI: 10.1039/C9Ra01007F  0.314
2018 Khan MT, Junaid M, Mao X, Wang Y, Hussain A, Malik SI, Wei DQ. Pyrazinamide resistance and mutations L19R, R140H, and E144K in Pyrazinamidase of Mycobacterium tuberculosis. Journal of Cellular Biochemistry. PMID 30485476 DOI: 10.1002/Jcb.27989  0.33
2018 Junaid M, Khan MT, Malik SI, Wei DQ. Insights into the mechanisms of pyrazinamide resistance of three pyrazinamidase mutants N11K, P69T and D126N. Journal of Chemical Information and Modeling. PMID 30481017 DOI: 10.1021/Acs.Jcim.8B00525  0.328
2018 Khan MT, Rehaman AU, Junaid M, Malik SI, Wei DQ. Insight into novel clinical mutants of RpsA-S324F, E325K, and G341R of associated with pyrazinamide resistance. Computational and Structural Biotechnology Journal. 16: 379-387. PMID 30402208 DOI: 10.1016/J.Csbj.2018.09.004  0.308
2018 Xiong Y, Qiao Y, Kihara D, Zhang HY, Zhu X, Wei DQ. Survey of Machine Learning Techniques for Prediction of the Isoform Specificity of Cytochrome P450 Substrates. Current Drug Metabolism. PMID 30338736 DOI: 10.2174/1389200219666181019094526  0.318
2018 Wang Y, Khan A, Kaushik AC, Junaid M, Zhang X, Wei DQ. The Systematic Modeling Studies and Free energy Calculations of The Phenazine Compounds as Anti-tuberculosis Agents. Journal of Biomolecular Structure & Dynamics. 1-44. PMID 30332914 DOI: 10.1080/07391102.2018.1537896  0.342
2018 Khan A, Saleem S, Idrees M, Ali SS, Junaid M, Chandra Kaushik A, Wei DQ. Allosteric ligands for the pharmacologically important Flavivirus target (NS5) from ZINC database based on pharmacophoric points, free energy calculations and dynamics correlation. Journal of Molecular Graphics & Modelling. 82: 37-47. PMID 29677482 DOI: 10.1016/J.Jmgm.2018.03.004  0.32
2018 Bai LY, Dai H, Xu Q, Junaid M, Peng SL, Zhu X, Xiong Y, Wei DQ. Prediction of Effective Drug Combinations by an Improved Naïve Bayesian Algorithm. International Journal of Molecular Sciences. 19. PMID 29401735 DOI: 10.3390/Ijms19020467  0.304
2017 Hou S, Gu RX, Wei DQ. Inhibition of β-amyloid Channels with a Drug Candidate wgx-50 Revealed by Molecular Dynamics Simulations. Journal of Chemical Information and Modeling. PMID 29099594 DOI: 10.1021/Acs.Jcim.7B00452  0.31
2017 Xu Q, Xiong Y, Dai H, Kumari KM, Xu Q, Ou HY, Wei DQ. PDC-SGB: Prediction of Effective Drug Combinations Using a Stochastic Gradient Boosting Algorithm. Journal of Theoretical Biology. PMID 28099868 DOI: 10.1016/J.Jtbi.2017.01.019  0.301
2017 Zhou C, Liang J, Cheng S, Shi T, Houk KN, Wei D, Zhao Y. Ab initio molecular metadynamics simulation for S-nitrosylation by nitric oxide: S-nitroxide as the key intermediate Molecular Simulation. 43: 1134-1141. DOI: 10.1080/08927022.2017.1319059  0.3
2016 Khan FI, Nizami B, Anwer R, Gu KR, Bisetty K, Hassan MI, Wei DQ. Structure prediction and functional analyses of a thermostable lipase obtained from Shewanella putrefaciens. Journal of Biomolecular Structure & Dynamics. 1-42. PMID 27366981 DOI: 10.1080/07391102.2016.1206837  0.324
2016 Dai H, Xu Q, Xiong Y, Liu W, Wei D. Improved Prediction of Michaelis Constants in CYP450-Mediated Reactions by Resilient Back Propagation Algorithm. Current Drug Metabolism. PMID 27174458 DOI: 10.2174/1389200217666160513144551  0.319
2016 Khan FI, Aamir M, Wei DQ, Ahmad F, Hassan MI. Molecular mechanism of Ras-related protein Rab-5A and effect of mutations in the catalytically active phosphate-binding loop. Journal of Biomolecular Structure & Dynamics. 1-14. PMID 26727234 DOI: 10.1080/07391102.2015.1134346  0.338
2016 Khan FI, Bisetty K, Gu KR, Singh S, Permaul K, Hassan MI, Wei DQ. Molecular dynamics simulation of chitinase I from Thermomyces lanuginosus SSBP to ensure optimal activity Molecular Simulation. 1-11. DOI: 10.1080/08927022.2016.1237024  0.309
2015 Fan HM, Gu RX, Wang YJ, Pi YL, Zhang YH, Xu Q, Wei DQ. Destabilization of Alzheimer's Aβ42 Protofibrils with a Novel Drug Candidate wgx-50 by Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 25996452 DOI: 10.1021/Acs.Jpcb.5B03116  0.308
2015 Chen Q, Cheng X, Wei D, Xu Q. Molecular dynamics simulation studies of the wild type and E92Q/N155H mutant of Elvitegravir-resistance HIV-1 integrase. Interdisciplinary Sciences, Computational Life Sciences. 7: 36-42. PMID 25519157 DOI: 10.1007/S12539-014-0235-8  0.334
2015 Zhang T, Wei D. Recent Progress on Structural Bioinformatics Research of Cytochrome P450 and Its Impact on Drug Discovery Advances in Experimental Medicine and Biology. 827: 327-339. PMID 25387973 DOI: 10.1007/978-94-017-9245-5_19  0.338
2015 Lian P, Wei D. An application of QM/MM simulation: the second protonation of cytochrome P450. Advances in Experimental Medicine and Biology. 827: 311-24. PMID 25387972 DOI: 10.1007/978-94-017-9245-5_18  0.62
2015 Gu R, Liu LA, Wei D. Drug inhibition and proton conduction mechanisms of the influenza a M2 proton channel. Advances in Experimental Medicine and Biology. 827: 205-26. PMID 25387967 DOI: 10.1007/978-94-017-9245-5_13  0.308
2015 Wang Y, Gu R, Fan H, Ulmschneider J, Wei D. Applications of rare event dynamics on the free energy calculations for membrane protein systems. Advances in Experimental Medicine and Biology. 827: 71-82. PMID 25387960 DOI: 10.1007/978-94-017-9245-5_6  0.331
2015 Xu Q, Dai H, Zhao T, Wei D. Introduction to structural bioinformatics. Advances in Experimental Medicine and Biology. 827: 1-7. PMID 25387955 DOI: 10.1007/978-94-017-9245-5_1  0.303
2014 Lian P, Guo HB, Riccardi D, Dong A, Parks JM, Xu Q, Pai EF, Miller SM, Wei DQ, Smith JC, Guo H. X-ray structure of a Hg2+ complex of mercuric reductase (MerA) and quantum mechanical/molecular mechanical study of Hg2+ transfer between the C-terminal and buried catalytic site cysteine pairs. Biochemistry. 53: 7211-22. PMID 25343681 DOI: 10.1021/Bi500608U  0.65
2014 Xu K, Wei DQ, Chen XR, Ji GF. Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations. Journal of Molecular Modeling. 20: 2438. PMID 25234607 DOI: 10.1007/S00894-014-2438-7  0.304
2014 Sun Y, Xiong Y, Xu Q, Wei D. A hadoop-based method to predict potential effective drug combination. Biomed Research International. 2014: 196858. PMID 25147789 DOI: 10.1155/2014/196858  0.307
2014 Wang Y, Zhao T, Wei D, Strandberg E, Ulrich AS, Ulmschneider JP. How reliable are molecular dynamics simulations of membrane active antimicrobial peptides? Biochimica Et Biophysica Acta. 1838: 2280-8. PMID 24747526 DOI: 10.1016/J.Bbamem.2014.04.009  0.313
2014 Ma LN, Du ZZ, Lian P, Wei DQ. A theoretical study on the mechanism of a superficial mutation inhibiting the enzymatic activity of CYP1A2. Interdisciplinary Sciences, Computational Life Sciences. 6: 25-31. PMID 24464701 DOI: 10.1007/S12539-014-0184-2  0.627
2014 Lian P, Guo HB, Smith JC, Wei DQ, Guo H. Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: A quantum mechanical/molecular mechanical study Cellulose. 21: 937-949. DOI: 10.1007/S10570-013-0011-7  0.669
2013 Chen Q, Buolamwini JK, Smith JC, Li A, Xu Q, Cheng X, Wei D. Impact of resistance mutations on inhibitor binding to HIV-1 integrase. Journal of Chemical Information and Modeling. 53: 3297-307. PMID 24205814 DOI: 10.1021/Ci400537N  0.491
2013 Lian P, Li J, Wang DQ, Wei DQ. Car-Parrinello molecular dynamics/molecular mechanics (CPMD/MM) simulation study of coupling and uncoupling mechanisms of Cytochrome P450cam. The Journal of Physical Chemistry. B. 117: 7849-56. PMID 23742631 DOI: 10.1021/Jp312107R  0.631
2013 Gu RX, Liu LA, Wang YH, Xu Q, Wei DQ. Structural comparison of the wild-type and drug-resistant mutants of the influenza A M2 proton channel by molecular dynamics simulations. The Journal of Physical Chemistry. B. 117: 6042-51. PMID 23594107 DOI: 10.1021/Jp312396Q  0.336
2012 Yu Y, Liu X, He J, Zhang M, Li H, Wei D, Song Y. Appendant structure plays an important role in amyloidogenic cystatin dimerization prior to domain swapping. Journal of Biomolecular Structure & Dynamics. 30: 102-12. PMID 22571436 DOI: 10.1080/07391102.2012.674282  0.308
2012 Li J, Wei DQ, Wang JF, Yu ZT, Chou KC. Molecular dynamics simulations of CYP2E1. Medicinal Chemistry (Shariqah (United Arab Emirates)). 8: 208-21. PMID 22385180 DOI: 10.2174/157340612800493692  0.348
2011 Li J, Wei DQ, Wang JF, Li YX. A negative cooperativity mechanism of human CYP2E1 inferred from molecular dynamics simulations and free energy calculations. Journal of Chemical Information and Modeling. 51: 3217-25. PMID 22077825 DOI: 10.1021/Ci2004016  0.322
2011 Gu RX, Liu LA, Wei DQ, Du JG, Liu L, Liu H. Free energy calculations on the two drug binding sites in the M2 proton channel. Journal of the American Chemical Society. 133: 10817-25. PMID 21711026 DOI: 10.1021/Ja1114198  0.314
2011 Zhang T, Liu LA, Lewis DF, Wei DQ. Long-range effects of a peripheral mutation on the enzymatic activity of cytochrome P450 1A2. Journal of Chemical Information and Modeling. 51: 1336-46. PMID 21598960 DOI: 10.1021/Ci200112B  0.324
2011 He J, Wei DQ, Wang JF, Chou KC. Predicting protein-ligand binding sites based on an improved geometric algorithm. Protein and Peptide Letters. 18: 997-1001. PMID 21592081 DOI: 10.2174/092986611796378756  0.301
2011 Lian P, Wei DQ, Wang JF, Chou KC. An allosteric mechanism inferred from molecular dynamics simulations on phospholamban pentamer in lipid membranes. Plos One. 6: e18587. PMID 21525996 DOI: 10.1371/Journal.Pone.0018587  0.618
2011 Zhang T, Chen Q, Li L, Liu LA, Wei DQ. In silico prediction of cytochrome P450-mediated drug metabolism. Combinatorial Chemistry & High Throughput Screening. 14: 388-95. PMID 21470181 DOI: 10.2174/138620711795508412  0.313
2010 Chang J, Lian P, Wei DQ, Chen XR, Zhang QM, Gong ZZ. Thermal decomposition of the solid phase of nitromethane: ab initio molecular dynamics simulations. Physical Review Letters. 105: 188302. PMID 21231142 DOI: 10.1103/Physrevlett.105.188302  0.624
2010 Xie Z, Zhang T, Wang JF, Chou KC, Wei DQ. The computational model to predict accurately inhibitory activity for inhibitors towards CYP3A4. Computers in Biology and Medicine. 40: 845-52. PMID 20951982 DOI: 10.1016/J.Compbiomed.2010.09.004  0.325
2010 Lian P, Liu LA, Shi Y, Bu Y, Wei D. Tethered-hopping model for protein-DNA binding and unbinding based on Sox2-Oct1-Hoxb1 ternary complex simulations. Biophysical Journal. 98: 1285-93. PMID 20371328 DOI: 10.1016/J.Bpj.2009.12.4274  0.611
2010 Chang J, Lian P, Wei D, Chen X, Zhang Q, Gong Z. Publisher's Note: Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations [Phys. Rev. Lett. 105, 188302 (2010)] Physical Review Letters. 105: 229902. DOI: 10.1103/Physrevlett.105.229902  0.615
2010 Gu H, Chen H, Wei D, Wang J. Molecular dynamics simulations exploring drug resistance in HIV-1 proteases Chinese Science Bulletin. 55: 2677-2683. DOI: 10.1007/S11434-010-3257-6  0.309
2010 Tang B, Gong K, Wang J, Li Y, Wei D. The structure of phospholamban and its MD simulations Chinese Science Bulletin. 55: 1619-1624. DOI: 10.1007/S11434-009-3700-8  0.315
2010 Wang J, Zhang C, Wei D, Li Y. Docking and molecular dynamics studies on CYP2D6 Chinese Science Bulletin. 55: 1877-1880. DOI: 10.1007/S11434-009-3697-Z  0.363
2009 Wang JF, Gong K, Wei DQ, Li YX. Structural flexibility and interactions of PTP1B's S-loop. Interdisciplinary Sciences, Computational Life Sciences. 1: 214-9. PMID 20640840 DOI: 10.1007/S12539-009-0047-4  0.324
2009 Wang JF, Yan JY, Wei DQ, Chou KC. Binding of CYP2C9 with diverse drugs and its implications for metabolic mechanism. Medicinal Chemistry (Shariqah (United Arab Emirates)). 5: 263-70. PMID 19442216 DOI: 10.2174/157340609788185954  0.332
2009 Gong K, Li L, Wang JF, Cheng F, Wei DQ, Chou KC. Binding mechanism of H5N1 influenza virus neuraminidase with ligands and its implication for drug design. Medicinal Chemistry (Shariqah (United Arab Emirates)). 5: 242-9. PMID 19442214 DOI: 10.2174/157340609788185936  0.321
2009 Wang JF, Gong K, Wei DQ, Li YX, Chou KC. Molecular dynamics studies on the interactions of PTP1B with inhibitors: from the first phosphate-binding site to the second one. Protein Engineering, Design & Selection : Peds. 22: 349-55. PMID 19380334 DOI: 10.1093/Protein/Gzp012  0.344
2009 Wang JF, Zhang CC, Chou KC, Wei DQ. Structure of cytochrome p450s and personalized drug. Current Medicinal Chemistry. 16: 232-44. PMID 19149574 DOI: 10.2174/092986709787002727  0.313
2008 Wang JF, Wei DQ, Chen C, Li Y, Chou KC. Molecular modeling of two CYP2C19 SNPs and its implications for personalized drug design. Protein and Peptide Letters. 15: 27-32. PMID 18221009 DOI: 10.2174/092986608783330305  0.318
2008 Lu L, Wei D, Chen X, Ji G, Zhang Q, Gong Z. WITHDRAWN: The structural and vibrational properties of the solid β-HMX by the isothermal molecular dynamics simulations Physica B-Condensed Matter. DOI: 10.1016/J.Physb.2008.08.009  0.301
2007 Chen HF, Wu MY, Wang Z, Wei DQ. Insight into the metabolism rate of quinone analogues from molecular dynamics simulation and 3D-QSMR methods. Chemical Biology & Drug Design. 70: 290-301. PMID 17937775 DOI: 10.1111/J.1747-0285.2007.00561.X  0.301
2007 Wei DQ, Wang YJ, Wang L, Hu JH, Gong ZZ, Guo YX, Zhu YS. Molecular dynamics simulations of dipolar fluids in orientationally ordered phases. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 75: 061702. PMID 17677278 DOI: 10.1103/Physreve.75.061702  0.306
2007 Li L, Wei DQ, Wang JF, Chou KC. Computational studies of the binding mechanism of calmodulin with chrysin. Biochemical and Biophysical Research Communications. 358: 1102-7. PMID 17521610 DOI: 10.1016/J.Bbrc.2007.05.053  0.318
2007 Sirois S, Zhang R, Gao W, Gao H, Li Y, Zheng H, Wei DQ. Discovery of potent Anti-SARS-CoV MPro inhibitors Current Computer-Aided Drug Design. 3: 191-200. DOI: 10.2174/157340907781695440  0.303
2006 Zhang R, Wei DQ, Du QS, Chou KC. Molecular modeling studies of peptide drug candidates against SARS. Medicinal Chemistry (Shariqah (United Arab Emirates)). 2: 309-14. PMID 16948478 DOI: 10.2174/157340606776930736  0.322
2003 Chou KC, Wei DQ, Zhong WZ. Binding mechanism of coronavirus main proteinase with ligands and its implication to drug design against SARS. Biochemical and Biophysical Research Communications. 308: 148-51. PMID 12890493 DOI: 10.1016/S0006-291X(03)01342-1  0.325
2001 Wei D, Guo H, Salahub DR. Conformational dynamics of an alanine dipeptide analog: An ab initio molecular dynamics study Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 64: 011907/1-011907/4. PMID 11461288 DOI: 10.1103/Physreve.64.011907  0.318
2000 Iftimie R, Salahub D, Wei D, Schofield J. Using a classical potential as an efficient importance function for sampling from an ab initio potential Journal of Chemical Physics. 113: 4852-4862. DOI: 10.1063/1.1289534  0.328
1997 Wei D, Salahub DR. Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing Journal of Chemical Physics. 106: 6086-6094. DOI: 10.1063/1.473607  0.307
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