Journal
CHEMICAL PHYSICS LETTERS
Volume 456, Issue 4-6, Pages 176-180Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2008.03.038
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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.
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