title: Driving of a small solvated peptide in the IR and THz range--a comparative study of energy flow.
abstract: We present a comparative study of energy flow from a vibrationally excited solvated dialanine molecule to the surrounding water in the IR and THz range. We employ the driven molecular dynamics (DMD) approach to investigate the energy flow from the solute molecule to water molecules. As a result, we find a more rapid and efficient energy flow from the solute to the water when exciting THz modes compared to IR modes. Our results show a strong coupling of the low frequency mode of the solute and the water dynamics in the THz regime. In contrast, when exciting the IR modes of the solute, we find much more localized motions.
authors: Lehrstuhl für Physikalische Chemie II, Ruhr-Universität Bochum, 44780 Bochum, Germany.
authors: Gudrun
authors: G
authors: Niehues
authors: Alexey L
authors: AL
authors: Kaledin
authors: Joel M
authors: JM
authors: Bowman
authors: Martina
authors: M
authors: Havenith
mesh_terms: D000409:Alanine / Q000737:chemistry*; D004151:Dipeptides / Q000737:chemistry*; D004735:Energy Transfer; D007259:Infrared Rays; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D012995:Solubility; D055053:Terahertz Radiation; D014867:Water / Q000737:chemistry
chemical_list: D004151:Dipeptides; D014867:Water; D000409:Alanine