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The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
Rizzi A, Jensen T, Slochower DR, Aldeghi M, Gapsys V, Ntekoumes D, Bosisio S, Papadourakis M, Henriksen NM, de Groot BL, Cournia Z, Dickson A, Michel J, Gilson MK, Shirts MR, Mobley DL, Chodera JD. Rizzi A, et al. Among authors: shirts mr. J Comput Aided Mol Des. 2020 May;34(5):601-633. doi: 10.1007/s10822-020-00290-5. Epub 2020 Jan 27. J Comput Aided Mol Des. 2020. PMID: 31984465 Free PMC article.
Alchemical free energy methods for drug discovery: progress and challenges.
Chodera JD, Mobley DL, Shirts MR, Dixon RW, Branson K, Pande VS. Chodera JD, et al. Among authors: shirts mr. Curr Opin Struct Biol. 2011 Apr;21(2):150-60. doi: 10.1016/j.sbi.2011.01.011. Epub 2011 Feb 23. Curr Opin Struct Biol. 2011. PMID: 21349700 Free PMC article. Review.
93 results