Theoretical study of solvent effect on charge transfer of DNA

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A new approach for investigating solvent effects on the electronic structure of solvated macromolecules is proposed. The method is constructed by combining the quantum and molecular mechanics (QM/MM) methods with the reference interaction site model (RISM) theory. The system treated with the method is divided into three regions, quantum and molecular mechanical regions of solute, and the solvent region. The two solute regions are treated by the ordinary QM/MM method, while the solvent region is handled with the RISM theory.The method is applied to investigate the intercalation of proflavine to two types of decameric B-DNA. Our results is consistent with the experimental results. It was demonstrated in this article that the method is applicable to a variety of nano- and biochemical problems involving the electronic structure of a large molecules in solvent.