Driving of a Small Solvated Peptide in the IR and THz Range-A Comparative Study of Energy Flow

作者：Niehues Gudrun; Kaledin Alexey L; Bowman Joel M; Havenith Martina^*

来源：Journal of Physical Chemistry B, 2012, 116(33): 10020-10025.

DOI：10.1021/jp3021358

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 E 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 it 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.

• 出版日期2012-8-23