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Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R. Wang L, et al. Among authors: mobley dl. J Am Chem Soc. 2015 Feb 25;137(7):2695-703. doi: 10.1021/ja512751q. Epub 2015 Feb 12. J Am Chem Soc. 2015. PMID: 25625324
Sensitivity in Binding Free Energies Due to Protein Reorganization.
Lim NM, Wang L, Abel R, Mobley DL. Lim NM, et al. Among authors: mobley dl. J Chem Theory Comput. 2016 Sep 13;12(9):4620-31. doi: 10.1021/acs.jctc.6b00532. Epub 2016 Aug 16. J Chem Theory Comput. 2016. PMID: 27462935 Free PMC article.
150 results