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On the convergence of multi-scale free energy simulations.
König G, Brooks BR, Thiel W, York DM. König G, et al. Among authors: york dm. Mol Simul. 2018;44(13-14):1062-1081. doi: 10.1080/08927022.2018.1475741. Epub 2018 May 30. Mol Simul. 2018. PMID: 30581251 Free PMC article.
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. Among authors: york dm. 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.
Validation of Free Energy Methods in AMBER.
Tsai HC, Tao Y, Lee TS, Merz KM Jr, York DM. Tsai HC, et al. Among authors: york dm. J Chem Inf Model. 2020 Nov 23;60(11):5296-5300. doi: 10.1021/acs.jcim.0c00285. Epub 2020 Jul 6. J Chem Inf Model. 2020. PMID: 32551593 Free PMC article.
186 results