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Self-Consistent Treatment of Solvation Structure with Electronic Structure Based on 3D-RISM Theory

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Recent Advances of the Fragment Molecular Orbital Method

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Abstract

The solvent effects on the electronic structure of biomolecules are essential for considering their functions and structures. The three-dimensional reference interaction site model (3D-RISM) theory is a statistical mechanics integral equation theory of molecular liquids. It is suitable for describing the solvation structure of large molecules, i.e., the main target of the fragment molecular orbital (FMO) approach. The hybrid method of FMO and 3D-RISM, referred to as FMO/3D-RISM, enables us to investigate the electronic structure of large molecules in solution as well as solvation thermodynamics at the molecular level. This chapter describes the theoretical background of the 3D-RISM theory, the formalism of the hybrid method of 3D-RISM and quantum chemical theory including the FMO, and the applications of these methods.

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Acknowledgments

The author is grateful to Prof. Fumio Hirata (Toyota Physical and Chemical Research Institute), Prof. Yoshihiro Watanabe (Kyushu University), and Prof. Haruyuki Nakano (Kyushu University) for helpful discussions. Molecular graphics and analyses were performed with the UCSF Chimera package [60].

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Authors and Affiliations

  1. Graduate School of Science, Department of Chemistry, Kyushu University, Fukuoka, Japan

    Norio Yoshida

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  1. Norio Yoshida
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Correspondence to Norio Yoshida .

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Editors and Affiliations

  1. Department of Chemistry, Faculty of Science, Rikkyo University, Tokyo, Japan

    Yuji Mochizuki

  2. Graduate School of System Informatics, Kobe University, Kobe, Japan

    Shigenori Tanaka

  3. School of Pharmacy and Pharmaceutical Sciences, Hoshi University, Tokyo, Japan

    Kaori Fukuzawa

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Yoshida, N. (2021). Self-Consistent Treatment of Solvation Structure with Electronic Structure Based on 3D-RISM Theory. In: Mochizuki, Y., Tanaka, S., Fukuzawa, K. (eds) Recent Advances of the Fragment Molecular Orbital Method. Springer, Singapore. https://doi.org/10.1007/978-981-15-9235-5_24

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