A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution

Takumi Hori, Hideaki Takahashi, Masayoshi Nakano, Tomoshige Nitta, Weitao Yang

研究成果: Article

27 引用 (Scopus)

抜粋

The solvation free energies for acetic acids in the anti/syn conformations in water solution have been computed by the novel QM/MM approach combined with the theory of energy representation (QM/MM-ER). To examine the accuracy of the methodology, we have compared the results with those given by experiments and other theoretical calculations. The solvation free energies computed by the QM/MM-ER approach are in reasonable agreement with corresponding experimental values. The free energy difference between the anti and syn conformers also agrees well with the results of AM1/TIP3P or RISM-SCF calculations.

元の言語English
ページ(範囲)240-244
ページ数5
ジャーナルChemical Physics Letters
419
発行部数1-3
DOI
出版物ステータスPublished - 2006 2 15
外部発表Yes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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