Perturbation Free-Energy Toolkit: An Automated Alchemical Topology Builder.

ABSTRACT: Free-energy calculations play an important role in the application of computational chemistry to a range of fields, including protein biochemistry, rational drug design, or materials science. Importantly, the free-energy difference is directly related to experimentally measurable quantities such as partition and adsorption coefficients, water activity, and binding affinities. Among several techniques aimed at predicting free-energy differences, perturbation approaches, involving the alchemical transformation of one molecule into another through intermediate states, stand out as rigorous methods based on statistical mechanics. However, despite the importance of free-energy calculations, the applicability of the perturbation approaches is still largely impeded by a number of challenges, incl

SUBMITTER: Petrov D 

PROVIDER: S-EPMC8479811 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature