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

研究成果: Article

14 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)176-180
ページ数5
ジャーナルChemical Physics Letters
456
4-6
DOI
出版ステータスPublished - 2008 5 5
外部発表はい

ASJC Scopus subject areas

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

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