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Predicting Binding Free Energies: Frontiers and Benchmarks.
Mobley DL, Gilson MK. Mobley DL, et al. Annu Rev Biophys. 2017 May 22;46:531-558. doi: 10.1146/annurev-biophys-070816-033654. Epub 2017 Apr 7. Annu Rev Biophys. 2017. PMID: 28399632 Free PMC article. Review.
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. 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.
Molecular-dynamics simulation methods for macromolecular crystallography.
Wych DC, Aoto PC, Vu L, Wolff AM, Mobley DL, Fraser JS, Taylor SS, Wall ME. Wych DC, et al. Acta Crystallogr D Struct Biol. 2023 Jan 1;79(Pt 1):50-65. doi: 10.1107/S2059798322011871. Epub 2023 Jan 1. Acta Crystallogr D Struct Biol. 2023. PMID: 36601807 Free PMC article.
Building Block-Based Binding Predictions for DNA-Encoded Libraries.
Zhang C, Pitman M, Dixit A, Leelananda S, Palacci H, Lawler M, Belyanskaya S, Grady L, Franklin J, Tilmans N, Mobley DL. Zhang C, et al. J Chem Inf Model. 2023 Aug 28;63(16):5120-5132. doi: 10.1021/acs.jcim.3c00588. Epub 2023 Aug 14. J Chem Inf Model. 2023. PMID: 37578123 Free PMC article.
58 results