A quantum chemical approach to the free energy calculations in condensed systems: The QM/MM method combined with the theory of energy representation

Hideaki Takahashi, Nobuyuki Matubayasi, Masaru Nakahara, Tomoshige Nitta

Research output: Contribution to journalArticlepeer-review

76 Citations (Scopus)

Abstract

A quantum chemical approach to the free energy calculations, by combining the quantum mechanical/molecular mechanical (QM/MM) method with the theory of energy representation, was discussed. The approximation approach was found to be quite simple to implement and required much less computation cost as compared with the free energy perturbation or thermodynamic integration. Employing the QM solute with electron density fixed at its average distribution was suggested in order to make the solute-solvent interaction pairwise. The method was applied to a QM water solute solvated by MM water solvent in ambient and supercritical states.

Original languageEnglish
Pages (from-to)3989-3999
Number of pages11
JournalJournal of Chemical Physics
Volume121
Issue number9
DOIs
Publication statusPublished - 2004 Sep 1
Externally publishedYes

ASJC Scopus subject areas

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

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