Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules.

ABSTRACT: Accurate force field parameters, potential energy functions, and receptor-ligand models are essential for modeling the solvation and binding of drug-like molecules to a receptor. A large and ever-growing chemical space of medicinally relevant scaffolds has also required these factors, especially force field parameters, to be highly transferable. Generalized force fields such as the CHARMM General Force Field (CGenFF) and the generalized AMBER force field (GAFF) have accomplished this feat along with other contemporaneous ones like OPLS. Here, we analyze the limits in the parametrization of drug-like small molecules by CGenFF and GAFF in terms of the various functional groups represented within them. Specifically, we link the presence of specific functional groups to the error in the absolu

SUBMITTER: Chakravorty A 

PROVIDER: S-EPMC11275216 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature