A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions.

ABSTRACT: Fast and accurate calculation of intermolecular interaction energies is desirable for understanding many chemical and biological processes, including the binding of small molecules to proteins. The Splinter ["Symmetry-adapted perturbation theory (SAPT0) protein-ligand interaction"] dataset has been created to facilitate the development and improvement of methods for performing such calculations. Molecular fragments representing commonly found substructures in proteins and small-molecule ligands were paired into >9000 unique dimers, assembled into numerous configurations using an approach designed to adequately cover the breadth of the dimers' potential energy surfaces while enhancing sampling in favorable regions. ~1.5 million configurations of these dimers were randomly generated, and a s

SUBMITTER: Spronk SA 

PROVIDER: S-EPMC10497680 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature