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-Reference-Cited by-同舟云学术

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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

Published:2021-12 Issue: Volume:39 Page:107483
ISSN:2352-3409
Container-title:Data in Brief
language:en
Short-container-title:Data in Brief

Author:

Markiewicz Michal^ORCID,Szczelina Robert^ORCID,Pasenkiewicz-Gierula Marta^ORCID

Publisher

Elsevier BV

Subject

Multidisciplinary

Reference9 articles.

1. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids;Jorgensen;J. Am. Chem. Soc.,1996

2. GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputer;Abraham;SoftwareX,2015

3. Application of RESP charges to calculate conformational energies, hydrogen-bond energies, and free-energies of solvation;Cornell;J. Am. Chem. Soc.,1993

4. Chirality affects cholesterol-oxysterol association in water, a computational study;Markiewicz;Comput. Struct. Biotechnol. J.,2021

5. Nomenclature of carbohydrates (IUPAC Recommendations 1996);McNaught;Pure Appl. Chem.,1996

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1. Interfacial characteristics and foam stability: A microscopic perspective from molecular dynamics simulation;Journal of Molecular Liquids;2024-06

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