Data for molecular dynamic simulations in the OPLSAA force field: Partial charges of cholesterol, C7-hydroxycholesterol and C7-hydroperoxycholesterol, torsional parameters for the hydroperoxy group of C7-hydroperoxycholesterol.

Michal Markiewicz, Robert Szczelina, Marta Pasenkiewicz-Gierula

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Article in Data in brief, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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3 authors.

Michal MarkiewiczDepartment of Computational Biophysics and Bioinformatics, Faculty of Biochemistry, Biophysics, and Biotechnology, Jagiellonian University, Krakow, Poland.

Robert SzczelinaDivision of Computational Mathematics, Faculty of Mathematics and Computer Science, Jagiellonian University, Krakow, Poland.

Marta Pasenkiewicz-GierulaDepartment of Computational Biophysics and Bioinformatics, Faculty of Biochemistry, Biophysics, and Biotechnology, Jagiellonian University, Krakow, Poland.

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6 · The paper itself

Abstract

This data article contains partial charges generated for cholesterol, C7-hydroxycholesterol and C7-hydroperoxycholesterol and torsional parameters for hydroperoxy of C7-hydroperoxycholesterol for molecular dynamics simulations in the OPLSAA force field [1] using the package Gromacs [2]. The hydroperoxy group remained unparameterized in the OPLSAA force field and the parameters obtained have the potential for re-use in similar simulations. The atom-centred point charges on each sterol molecule were derived using the restrained electrostatic potential (RESP) approach [3]. The parameters for the C7-O

Indexed as

7α,β-hydroperoxycholesterol7α,β-hydroxycholesterolHydroperoxy groupOPLSAA force field parameters

Identifiers

PMID34712759

DOI10.1016/j.dib.2021.107483

PMCPMC8528686

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