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CHARMM: the biomolecular simulation program.
Brooks BR, Brooks CL 3rd, Mackerell AD Jr, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, Caflisch A, Caves L, Cui Q, Dinner AR, Feig M, Fischer S, Gao J, Hodoscek M, Im W, Kuczera K, Lazaridis T, Ma J, Ovchinnikov V, Paci E, Pastor RW, Post CB, Pu JZ, Schaefer M, Tidor B, Venable RM, Woodcock HL, Wu X, Yang W, York DM, Karplus M. Brooks BR, et al. J Comput Chem. 2009 Jul 30;30(10):1545-614. doi: 10.1002/jcc.21287. J Comput Chem. 2009. PMID: 19444816 Free PMC article. Review.
Rational approaches to improving selectivity in drug design.
Huggins DJ, Sherman W, Tidor B. Huggins DJ, et al. J Med Chem. 2012 Feb 23;55(4):1424-44. doi: 10.1021/jm2010332. Epub 2012 Jan 12. J Med Chem. 2012. PMID: 22239221 Free PMC article. Review. No abstract available.
Charge Optimization Theory for Induced-Fit Ligands.
Shen Y, Gilson MK, Tidor B. Shen Y, et al. J Chem Theory Comput. 2012 Nov 13;8(11):4580-4592. doi: 10.1021/ct200931c. Epub 2012 Jun 17. J Chem Theory Comput. 2012. PMID: 23162383 Free PMC article.
22 results