Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.

ABSTRACT: We introduce the Open Force Field (OpenFF) 2.0.0 small molecule force field for drug-like molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF force fields are based on direct chemical perception, which generalizes easily to highly diverse sets of chemistries based on substructure queries. Like the previous OpenFF iterations, the Sage generation of OpenFF force fields was validated in protein-ligand simulations to be compatible with AMBER biopolymer force fields. In this work, we detail the methodology used to develop this force field, as well as the innovations and improvements introduced since the release of Parsley 1.0.0. One particularly significant feature of Sage is a set of improved Lennard-Jones (LJ) parameters retrained against condensed phase mixt

SUBMITTER: Boothroyd S 

PROVIDER: S-EPMC10269353 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature