Magnesium force fields for OPC water with accurate solvation, ion-binding, and water-exchange properties: Successful transfer from SPC/E

• Published in: The Journal of chemical physics 2022-03, Vol.156 (11), p.114501-114501
• Main Authors: Grotz, Kara K., Schwierz, Nadine
• Format: Article
• Language: English
• Subjects: Binding; Biological activity; Biomolecules; Coordination numbers; Fluid dynamics; Free energy; Magnesium; Mathematical models; Molecular dynamics; Parameters; Physical simulation; Solvation; Time
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/5.0087292

Magnesium plays a vital role in a large variety of biological processes. To model such processes by molecular dynamics simulations, researchers rely on accurate force field parameters for Mg2+ and water. OPC is one of the most promising water models yielding an improved description of biomolecules in water. The aim of this work is to provide force field parameters for Mg2+ that lead to accurate simulation results in combination with OPC water. Using 12 different Mg2+ parameter sets that were previously optimized with different water models, we systematically assess the transferability to OPC based on a large variety of experimental properties. The results show that the Mg2+ parameters for SPC/E are transferable to OPC and closely reproduce the experimental solvation free energy, radius of the first hydration shell, coordination number, activity derivative, and binding affinity toward the phosphate oxygens on RNA. Two optimal parameter sets are presented: MicroMg yields water exchange in OPC on the microsecond timescale in agreement with experiments. NanoMg yields accelerated exchange on the nanosecond timescale and facilitates the direct observation of ion binding events for enhanced sampling purposes.