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130,749 results
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Automatic atom type and bond type perception in molecular mechanical calculations.
Wang J, Wang W, Kollman PA, Case DA. Wang J, et al. Among authors: wang w. J Mol Graph Model. 2006 Oct;25(2):247-60. doi: 10.1016/j.jmgm.2005.12.005. Epub 2006 Feb 3. J Mol Graph Model. 2006. PMID: 16458552
Fast approaches for molecular polarizability calculations.
Wang J, Xie XQ, Hou T, Xu X. Wang J, et al. J Phys Chem A. 2007 May 24;111(20):4443-8. doi: 10.1021/jp068423w. Epub 2007 Apr 27. J Phys Chem A. 2007. PMID: 17461556
Genetic algorithm-optimized QSPR models for bioavailability, protein binding, and urinary excretion.
Wang J, Krudy G, Xie XQ, Wu C, Holland G. Wang J, et al. J Chem Inf Model. 2006 Nov-Dec;46(6):2674-83. doi: 10.1021/ci060087t. J Chem Inf Model. 2006. PMID: 17125207
Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA.
Wang J, Kang X, Kuntz ID, Kollman PA. Wang J, et al. J Med Chem. 2005 Apr 7;48(7):2432-44. doi: 10.1021/jm049606e. J Med Chem. 2005. PMID: 15801834
Development and testing of a general amber force field.
Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA. Wang J, et al. J Comput Chem. 2004 Jul 15;25(9):1157-74. doi: 10.1002/jcc.20035. J Comput Chem. 2004. PMID: 15116359
Development of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.
Wang J, Cieplak P, Li J, Cai Q, Hsieh MJ, Luo R, Duan Y. Wang J, et al. J Phys Chem B. 2012 Jun 21;116(24):7088-101. doi: 10.1021/jp3019759. Epub 2012 Jun 6. J Phys Chem B. 2012. PMID: 22612331 Free PMC article.
A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.
Duan Y, Wu C, Chowdhury S, Lee MC, Xiong G, Zhang W, Yang R, Cieplak P, Luo R, Lee T, Caldwell J, Wang J, Kollman P. Duan Y, et al. Among authors: wang j. J Comput Chem. 2003 Dec;24(16):1999-2012. doi: 10.1002/jcc.10349. J Comput Chem. 2003. PMID: 14531054
Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.
Wang J, Cieplak P, Li J, Hou T, Luo R, Duan Y. Wang J, et al. J Phys Chem B. 2011 Mar 31;115(12):3091-9. doi: 10.1021/jp112133g. Epub 2011 Mar 10. J Phys Chem B. 2011. PMID: 21391553 Free PMC article.
Discovery, modeling, and human pharmacokinetics of N-(2-acetyl-4,6-dimethylphenyl)-3-(3,4-dimethylisoxazol-5-ylsulfamoyl)thiophene-2-carboxamide (TBC3711), a second generation, ETA selective, and orally bioavailable endothelin antagonist.
Wu C, Decker ER, Blok N, Bui H, You TJ, Wang J, Bourgoyne AR, Knowles V, Berens KL, Holland GW, Brock TA, Dixon RA. Wu C, et al. Among authors: wang j. J Med Chem. 2004 Apr 8;47(8):1969-86. doi: 10.1021/jm030528p. J Med Chem. 2004. PMID: 15055997 Clinical Trial.
Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: insight into structure-based ligand design.
Huo S, Wang J, Cieplak P, Kollman PA, Kuntz ID. Huo S, et al. Among authors: wang j. J Med Chem. 2002 Mar 28;45(7):1412-9. doi: 10.1021/jm010338j. J Med Chem. 2002. PMID: 11906282
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