Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein-Ligand Sampling.

ABSTRACT: Fast and accurate biomolecular free energy estimation has been a significant interest for decades, and with recent advances in computer hardware, interest in new method development in this field has even grown. Thorough configurational state sampling using molecular dynamics (MD) simulations has long been applied to the estimation of the free energy change corresponding to the receptor-ligand complexing process. However, performing large-scale simulation is still a computational burden for the high-throughput hit screening. Among molecular modeling tools, docking and scoring methods are widely used during the early stages of the drug discovery process in that they can rapidly generate discrete receptor-ligand binding modes and their individual binding affinities. Unfortunately, the lack of

SUBMITTER: Liu W 

PROVIDER: S-EPMC9709919 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature