Our PhD student Felix Bänsch has published his latest research, titled “An Automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields Using the Tinker Molecular Modeling Package” in the Journal of Cheminformatics, which introduces an automated pipeline for the comprehensive calculation of intermolecular interaction energies based on molecular force fields, utilizing the Tinker molecular modelling package. The pipeline begins with non-optimized, chemically intuitive monomer structures and facilitates the approximation of global minimum energy monomers and dimers. It includes configuration sampling for various monomer-monomer distances, estimation of coordination numbers via molecular dynamics simulations, and the evaluation of differential pair interaction energies. These energies are subsequently used to derive Flory–Huggins parameters and isotropic particle-particle repulsions for Dissipative Particle Dynamics (DPD). The computational results, obtained using force fields MM3, MMFF94, OPLS-AA, and AMOEBA09, are analyzed through Density Functional Theory (DFT) calculations and DPD simulations for a mixture of the non-ionic polyoxyethylene alkyl ether surfactant C10E4 with water, illustrating the practical utility of this approach.

The source code of the calculation pipeline and the description for downloading the Tinker Molecular Modeling Package are available on GitHub at https://github.com/zielesny/MIPET.

Bänsch, F., Daniel, M., Lanig, H. et al. An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package. J Cheminform 16, 96 (2024). https://doi.org/10.1186/s13321-024-00890-5