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Predicting Binding Free Energies in a Large Combinatorial Chemical Space Using Multisite λ Dynamics
2018
Journal of Physical Chemistry Letters
In this study, we demonstrate the extensive scalability of the biasing potential replica exchange multisite λ dynamics (BP-REX MSλD) free energy method by calculating binding affinities for 512 inhibitors to HIV Reverse Transcriptase (HIV-RT). This is the largest exploration of chemical space using free energy methods known to date, requires only a few simulations, and identifies 55 new inhibitor designs against HIV-RT predicted to be at least as potent as a tight binding reference compound
doi:10.1021/acs.jpclett.8b01284
pmid:29847134
pmcid:PMC6091208
fatcat:cuofiihkgneaxcskp6g6fu4h2y