TY - JOUR
T1 - Computation of the reduction free energy of coenzyme in aqueous solution by the QM/MM-ER method
AU - Takahashi, Hideaki
AU - Ohno, Hajime
AU - Kishi, Ryohei
AU - Nakano, Masayoshi
AU - Matubayasi, Nobuyuki
N1 - Funding Information:
This work is supported by Grant-in-Aid for Scientific Research on Priority Areas (Nos. 18031022, 18066010, and 15076205) from the Ministry of Education, Science, Sports and Culture of Japan and also by Grant-in-Aid for Japan Society for the Promotion of Science (JSPS) fellow (No. 1809170).
PY - 2008/5/5
Y1 - 2008/5/5
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2008.03.038
DO - 10.1016/j.cplett.2008.03.038
M3 - Article
AN - SCOPUS:42249090017
SN - 0009-2614
VL - 456
SP - 176
EP - 180
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -