Influence of Trimethylamine <i>N</i>-Oxide (TMAO) on the Three-dimensional Distribution and Alignment of Solvent Molecules in Aqueous Solution

DOI PDF 被引用文献1件 参考文献18件
  • Hideo Doi
    Center for Quantum Life Sciences (QuLiS), Hiroshima University
  • Yudai Watanabe
    Center for Quantum Life Sciences (QuLiS), Hiroshima University
  • Misako Aida
    Center for Quantum Life Sciences (QuLiS), Hiroshima University

抄録

<jats:title>Abstract</jats:title> <jats:p>By means of Monte Carlo simulations together with an ab initio molecular orbital method, we present the influence of trimethylamine N-oxide (TMAO), which is a highly polarized spherical-polyhedron, on the distribution and the alignment of surrounding water molecules. The specific alignment of the average dipole moments of solvent water around TMAO is observed in the MC simulation. The number of water molecules in the first hydration shell from MC simulation was in good agreement with the experimental value. A cluster model of TMAO with 12 water molecules was presented as a representative hydration structure of TMAO.</jats:p>

収録刊行物

  • Chemistry Letters

    Chemistry Letters 43 (6), 865-867, 2014-03-11

    Oxford University Press (OUP)

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