TY - JOUR A1 - Bänsch, Felix A1 - Daniel, Mirco A1 - Lanig, Harald A1 - Steinbeck, Christoph A1 - Zielesny, Achim T1 - An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package T2 - Journal of Cheminformatics N2 - An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer structures, the pipeline allows the approximation of global minimum energy monomers and dimers, configuration sampling for various monomer–monomer distances, estimation of coordination numbers by molecular dynamics simulations, and the evaluation of differential pair interaction energies. The latter are used to derive Flory–Huggins parameters and isotropic particle–particle repulsions for Dissipative Particle Dynamics (DPD). The computational results for force fields MM3, MMFF94, OPLS-AA and AMOEBA09 are analyzed with Density Functional Theory (DFT) calculations and DPD simulations for a mixture of the non-ionic polyoxyethylene alkyl ether surfactant C10E4 with water to demonstrate the usefulness of the approach. KW - Intermolecular interaction KW - Nonbonding interaction KW - Molecular Force Field KW - Molecular modeling KW - Molecular Dynamics Y1 - 2024 UR - https://opus4.kobv.de/opus4-w-hs/frontdoor/index/index/docId/4577 VL - 16 (2024) IS - Artikel Nr. 96 ER -