An Approach to Computing Solvent Reorganization Energy
- Bo WangBo WangShanghai 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, ChinaMore by Bo Wang,
- Cuiyu LiCuiyu LiShanghai 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, ChinaMore by Cuiyu Li,
- Jia XiangyuJia XiangyuNYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, ChinaMore by Jia Xiangyu,
- Tong Zhu*Tong Zhu*Email: [email protected]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, ChinaNYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, ChinaMore by Tong Zhu, and
- John Z. H. Zhang*John Z. H. Zhang*Email: [email protected]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, ChinaNYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, ChinaDepartment of Chemistry, New York University, New York, New York 10003, United StatesCollaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, Shanxi, ChinaMore by John Z. H. Zhang
Abstract
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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