Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides
Abhishek A. Kognole, Asaminew H. Aytenfisu, Alexander D. MacKerell
Topics & Concepts
PolarizabilityForce field (fiction)Chemical physicsChemistryBiomoleculeMoleculeDrude modelComputational chemistryMolecular dynamicsIonParametrization (atmospheric modeling)PhysicsOrganic chemistryQuantum mechanicsRadiative transferBiochemistrySpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chiralityProtein Structure and Dynamics