期刊
CHEMICAL PHYSICS LETTERS
卷 456, 期 4-6, 页码 176-180出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2008.03.038
关键词
-
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. (c) 2008 Elsevier B. V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据