An automated and efficient conformational search of glycine and a glycine-water heterodimer both in vacuum and in aqueous solution

研究成果: Article査読

10 被引用数 (Scopus)

抄録

Stable conformers and the conformational isomerization pathways of glycine and the glycine-H2O heterodimer were explored using an efficient automated conformational searching method. The Gibbs energies of the conformers and transition structures of glycine and a glycine-H2O heterodimer at 400, 298, and 150 K were also calculated. In addition, estimated ratios of conformers, assuming thermodynamic equilibrium, were calculated and compared with the results of spectroscopic experiments. Solvent effects were introduced into the exploration process using the polarizable continuum model (PCM), and conversion (tautomerization) pathways from neutral to zwitterionic states for both glycine and a glycine-H2O heterodimer in aqueous solution were compared.

本文言語English
ページ(範囲)172-179
ページ数8
ジャーナルChemical Physics Letters
667
DOI
出版ステータスPublished - 2017 1月 1

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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