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Overview of the SAMPL5 host-guest challenge: Are we doing better?
Yin J, Henriksen NM, Slochower DR, Shirts MR, Chiu MW, Mobley DL, Gilson MK. Yin J, et al. Among authors: mobley dl. J Comput Aided Mol Des. 2017 Jan;31(1):1-19. doi: 10.1007/s10822-016-9974-4. Epub 2016 Sep 22. J Comput Aided Mol Des. 2017. PMID: 27658802 Free PMC article. Review.
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: mobley dl. 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.
Let's get honest about sampling.
Mobley DL. Mobley DL. J Comput Aided Mol Des. 2012 Jan;26(1):93-5. doi: 10.1007/s10822-011-9497-y. Epub 2011 Nov 24. J Comput Aided Mol Des. 2012. PMID: 22113833
Alchemical prediction of hydration free energies for SAMPL.
Mobley DL, Liu S, Cerutti DS, Swope WC, Rice JE. Mobley DL, et al. J Comput Aided Mol Des. 2012 May;26(5):551-62. doi: 10.1007/s10822-011-9528-8. Epub 2011 Dec 24. J Comput Aided Mol Des. 2012. PMID: 22198475 Free PMC article.
150 results