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An Approach to Computing Solvent Reorganization Energy

  • Bo Wang
    Bo Wang
    Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China
    More by Bo Wang
  • Cuiyu Li
    Cuiyu Li
    Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China
    More by Cuiyu Li
  • Jia Xiangyu
    Jia Xiangyu
    NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China
    More by Jia Xiangyu
  • Tong Zhu*
    Tong Zhu
    Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China
    NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China
    *Email: [email protected]
    More by Tong Zhu
  • , and 
  • John Z. H. Zhang*
    John Z. H. Zhang
    Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China
    NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China
    Department of Chemistry, New York University, New York, New York 10003, United States
    Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, Shanxi, China
    *Email: [email protected]
Cite this: J. Chem. Theory Comput. 2020, 16, 10, 6513–6519
Publication Date (Web):September 17, 2020
https://doi.org/10.1021/acs.jctc.0c00672
Copyright © 2020 American Chemical Society
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Abstract

Abstract Image

A method for accurate calculation of reorganization free energy of an explicit solvent solvating a solute molecule is presented. The method relies on the knowledge of solvation free energy known either from experimental measurement or from accurate calculation. An important part of this approach lies in the calculation of entropy in solute–solvent interaction free energy using the interaction entropy method, combined with the calculation of enthalpy of solvent reorganization based on a finite number of solvent molecules near the solute molecule. This interaction entropy–solvent reorganization or IESR method enables one to compute both enthalpy and entropy components of the solvent reorganization energy from MD simulation of the solvated system. The calculated results are determined by the molecular force field only without any empirical parameter. The current method is applied to computing the reorganization energies of water solvent solvating a wide range of solute molecules including both hydrophilic and hydrophobic ones. The accuracy of the approach is indirectly verified by the excellent agreement of individual enthalpies and entropies of the solvation energies between theory and experiment.

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