Computation of the reduction free energy of coenzyme in aqueous solution by the QM/MM-ER method

Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Masayoshi Nakano, Nobuyuki Matubayasi

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

In a recent development we proposed a quantum chemical approach to compute free energy change for chemical reactions in condensed phases by combining the QM/MM method with the theory of energy representation (QM/MM-ER). We extend in this Letter the novel approach to compute reduction free energy of isoalloxazine ring of FAD (flavin adenine dinucleotide) immersed in water within the framework of the QM/MM-ER method. The characteristic feature of our approach is that the excess electron to be attached on the FAD is identified as a solute. The reduction free energy has been obtained as -80.1 kcal/mol in the aqueous solution.

Original languageEnglish
Pages (from-to)176-180
Number of pages5
JournalChemical Physics Letters
Volume456
Issue number4-6
DOIs
Publication statusPublished - 2008 May 5
Externally publishedYes

ASJC Scopus subject areas

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

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