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

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)240-244
Number of pages5
JournalChemical Physics Letters
Volume419
Issue number1-3
DOIs
Publication statusPublished - 2006 Feb 15
Externally publishedYes

ASJC Scopus subject areas

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

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