Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field.

ABSTRACT: Force fields form the basis for classical molecular simulations, and their accuracy is crucial for the quality of, for instance, protein-ligand binding simulations in drug discovery. The huge diversity of small-molecule chemistry makes it a challenge to build and parameterize a suitable force field. The Open Force Field Initiative is a combined industry and academic consortium developing a state-of-the-art small-molecule force field. In this report, industry members of the consortium worked together to objectively evaluate the performance of the force fields (referred to here as OpenFF) produced by the initiative on a combined public and proprietary dataset of 19,653 relevant molecules selected from their internal research and compound collections. This evaluation was important because it

SUBMITTER: D'Amore L 

PROVIDER: S-EPMC9873353 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature