文章基本信息

标题：Better force fields start with better data: A data set of cation dipeptide interactions
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作者：Xiaojuan Hu ; Maja-Olivia Lenz-Himmer ; Carsten Baldauf 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2022
卷号：9
期号：1
页码：1-14
DOI：10.1038/s41597-022-01297-3
语种：English
出版社：Nature Publishing Group
摘要：We present a data set from a frst-principles study of amino-methylated and acetylated (capped) dipeptides of the 20 proteinogenic amino acids – including alternative possible side chain protonation states and their interactions with selected divalent cations (Ca2+, Mg2+ and Ba2+) . The data covers 21,909 stationary points on the respective potential-energy surfaces in a wide relative energy range of up to 4 eV (390 kJ/mol) . Relevant properties of interest, like partial charges, were derived for the conformers . The motivation was to provide a solid data basis for force feld parameterization and further applications like machine learning or benchmarking . In particular the process of creating all this data on the same frst-principles footing, i .e . density-functional theory calculations employing the generalized gradient approximation with a van der Waals correction, makes this data suitable for frst principles data-driven force feld development . To make the data accessible across domain borders and to machines, we formalized the metadata in an ontology.