Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties
Kara K. Grotz, Sergio Cruz-León, Nadine Schwierz
Abstract
-binding sites in biomolecular simulations.
Topics & Concepts
SolvationSolvation shellParametrization (atmospheric modeling)Force field (fiction)ChemistryMolecular dynamicsWater modelIonChemical physicsThermodynamicsComputational chemistryPhysicsOrganic chemistryRadiative transferQuantum mechanicsRNA and protein synthesis mechanismsDNA and Nucleic Acid ChemistryProtein Structure and Dynamics