Can CHARMM36 atomic charges described correctly the interaction between amino acid and water molecules by molecular dynamics simulations?
Leonardo Bruno Assis Oliveira, Guilherme Colherinhas
Topics & Concepts
MoleculeMolecular dynamicsAspartic acidAmino acidChemical physicsChemistryAtomic chargeSolventHistidineComputational chemistryCharge (physics)PhysicsOrganic chemistryQuantum mechanicsBiochemistrySpectroscopy and Quantum Chemical StudiesProtein Structure and DynamicsMolecular spectroscopy and chirality