2 papers · ranked by Valyu relevance
Mary Pitman, David Hahn, Gary Tresadern, David Mobley
Drug discovery is accelerated with computational methods such as alchemical simulations to estimate ligand affinities. In particular, relative binding free energy (RBFE) simulations are beneficial for lead optimization. To use RBFE simulations to compare prospective ligands in silico, researchers first plan the…
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We show how reweighting and configuration mapping algorithms can be used to efficiently optimize molecular models using thermodynamic properties at a large number of state points from molecular simulations. As a proof of concept, we perform a multidimensional, multi-objective parameterization of a rigid water model…