MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment.

ABSTRACT: For decades, the complicated energy surfaces found in macromolecular protein:ligand structures, which require large amounts of computational time and resources for energy state sampling, have been an inherent obstacle to fast, routine free energy estimation in industrial drug discovery efforts. Beginning in 2013, the Merz research group addressed this cost with the introduction of a novel sampling methodology termed "Movable Type" (MT). Using numerical integration methods, the MT method reduces the computational expense for energy state sampling by independently calculating each atomic partition function from an initial molecular conformation in order to estimate the molecular free energy using ensembles of the atomic partition functions. In this work, we report a software package, the Div

SUBMITTER: Zheng Z 

PROVIDER: S-EPMC7781189 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature