Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell
Aritri Biswas, Bhabani S. Mallik
Abstract
We present a first principles molecular dynamics study of a deuterated aqueous solution of a single glycine moiety to explore the structure, dynamics, and two-dimensional infrared spectra of water molecules found in the solvation shell of glycine.
Topics & Concepts
Solvation shellSolvationChemistryMolecular dynamicsMoleculeGlycineAqueous solutionMoietyDeuteriumShell (structure)Chemical physicsDynamics (music)Computational chemistryInfraredPhysical chemistryMaterials scienceStereochemistryAtomic physicsOrganic chemistryPhysicsAmino acidAcousticsBiochemistryComposite materialOpticsSpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chiralitySolid-state spectroscopy and crystallography