Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D
Kara K. Grotz, Nadine Schwierz
Abstract
, or to predict ion binding sites in biomolecular simulations. The parameter files are freely available at https://github.com/bio-phys/optimizedMgFFs.
Topics & Concepts
Water modelForce field (fiction)SolvationMolecular dynamicsChemistryPolarizabilitySolvation shellIonComputational chemistryChemical physicsThermodynamicsPhysicsMoleculeOrganic chemistryQuantum mechanicsMass Spectrometry Techniques and ApplicationsDNA and Nucleic Acid ChemistryMuon and positron interactions and applications