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

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 [“ S ymmetry-adapted perturbation theory (SAPT0) p rotein- l igand inter action”] dataset has...

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Bibliographic Details
Published inScientific data Vol. 10; no. 1; pp. 619 - 14
Main Authors Spronk, Steven A., Glick, Zachary L., Metcalf, Derek P., Sherrill, C. David, Cheney, Daniel L.
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 12.09.2023
Nature Publishing Group
Nature Portfolio
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Summary: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 [“ S ymmetry-adapted perturbation theory (SAPT0) p rotein- l igand inter action”] 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 structurally diverse subset of these were minimized to obtain an additional ~80 thousand local and global minima. For all >1.6 million configurations, SAPT0 calculations were performed with two basis sets to complete the dataset. It is expected that Splinter will be a useful benchmark dataset for training and testing various methods for the calculation of intermolecular interaction energies.
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ISSN:2052-4463
2052-4463
DOI:10.1038/s41597-023-02443-1