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An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package.

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第一作者： Felix,Bänsch

第一单位： Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany.

作者： Felix,Bänsch ^[1] ; Mirco,Daniel ^[1] ; Harald,Lanig ^[2] ; Christoph,Steinbeck ^[3] ; Achim,Zielesny ^[4]

作者单位： Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany. ^[1] Erlangen National High Performance Computing Center (NHR@FAU), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Martensstraße 1, 91058, Erlangen, Germany. ^[2] Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller University, Lessing Strasse 8, 07743, Jena, Germany. ^[3] Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany. achim.zielesny@w-hs.de. ^[4]

关键词 C10E4 DPD Dimer Dissipative particle dynamics Flory–Huggins parameter Intermolecular interaction Isotropic repulsion Molecular dynamics Molecular force field Molecular modeling Monomer Non-ionic polyoxyethylene alkyl ether surfactant Nonbonding interaction

DOI 10.1186/s13321-024-00890-5

PMID 39118180

发布时间 2024-08-11

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