The importance of atomic partial charges in the reproduction of intermolecular interactions for the triacetin - a model of glycerol backbone

• Published in: Chemistry and physics of lipids 2022-07, Vol.245, p.105203-105203, Article 105203
• Main Authors: Kania, Adrian, Bratek, Maciej, Majta, Jan, Sarapata, Krzysztof, Gałan, Wojciech, Markiewicz, Michał, Wójcik-Augustyn, Anna
• Format: Article
• Language: English
• Subjects: Condensed phase properties; Force field; Lipid bilayers; Molecular dynamics simulation; Phospholipids; Triacetin
• ISSN: 0009-3084; 1873-2941
• DOI: 10.1016/j.chemphyslip.2022.105203

Lipids play a central role within the cell. They not only encompass it but are also engaged in many processes such as cellular transport and energy production. Despite ongoing advances in experimental studies, computer simulations are a viable method to trace their behavior at the atomic level and on an elusive time scale. In molecular modeling studies, the quality of the obtained results is associated with the considered force field and its parameters. In the present work, the authors have investigated the procedure of partial charges fitting on the example of a triacetin molecule, containing chemical moieties present in the glycerol backbone. The goal of the study was to validate assigned partial charges based on the quality of the torsion profiles using optimally assigned torsional coefficients and reproduction of the condensed phase properties of triacetin. We applied various approaches and noticed a significant improvement in the parameterization of triacetin compared to the original one. The results showed that it is important to take into account the intermolecular interactions in the partial charges fitting procedure to obtain good quality validation results. [Display omitted] •Triacetin may be considered as model molecule for glycerol backbone.•The fitting procedure of atomic partial charges should incorporate intermolecular interactions present in condensed phase.•We indicated that atomic partial charges strongly affects the quality of torsional coefficients assignment.•Partial charges and torsional coefficients should be considered simultaneously for condensed phase properties reproduction.