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A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics

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Solvation Effects on Molecules and Biomolecules

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 6))

Abstract

A recent development to compute free energy changes associated with chemical processes in condensed phase has been reviewed. The methodology is based on the hybrid quantum mechanical/molecular mechanical (QM/MM) approach combined with the novel theory of solutions, where the electronic structure calculation in the QM subsystem is conducted by the Kohn–Sham density functional theory (KS-DFT) utilizing the real-space grids to represent the one-electron orbitals, while the distribution functions for MM molecules needed to compute the free energy change of interest are constructed in terms of the QM/MM interaction energies. The following sections are devoted to the overview of the existing methodologies for the free energy calculation for chemical event and to the detailed description of the real-space-based DFT as well as the theory of solutions. Next we present a theory to combine the quantum mechanics with the statistical mechanics, where an emphasis will be placed on the treatment of the many-body interaction inherent with the quantum mechanical object. Finally, the several applications of the methodology to the solution system are presented to demonstrate the accuracy and efficiency of the method

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Notes

  1. 1.

    The reduced temperature of 600 K for TIP4P model is estimated as T r = 1.07.

  2. 2.

    The International Association for the Properties of Water and Steam, 1997, IAPWS Industrial Formulation 1997 for the Thermodynamic Properties of Water and Steam, Erlangen, Germany.

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Author information

Authors and Affiliations

  1. Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

    Hideaki Takahashi

  2. Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011, Japan

    Nobuyuki Matubayasi

  3. Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

    Masayoshi Nakano

Authors
  1. Hideaki Takahashi
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  2. Nobuyuki Matubayasi
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  3. Masayoshi Nakano
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Corresponding author

Correspondence to Hideaki Takahashi .

Editor information

Editors and Affiliations

  1. Instituto de FĂ­sica, Universidade de SĂŁo Paulo, SĂŁo Paulo, 05315-970, Brazil

    Sylvio Canuto

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Takahashi, H., Matubayasi, N., Nakano, M. (2008). A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics. In: Canuto, S. (eds) Solvation Effects on Molecules and Biomolecules. Challenges and Advances in Computational Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-8270-2_17

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