Year: 2012
Type: article
Abstract: Solvation analysis is one of the most important tasks in chemical and biological modeling. Implicit solvent models are some of the most popular approaches. However, commonly used implicit solvent models rely on unphysical definitions of solvent-solute boundaries. Based on differential geometry, the present work defines the solvent-solute boundary via the variation of the nonpolar solvation free energy. The solvation free energy functional of the system is constructed based on a continuum description of the solvent and the discrete description of the solute, which are dynamically coupled by the solvent-solute boundaries via van der Waals interactions. The first variation of the energy functional gives rise to the governing Laplace-Beltrami equation. The present model predictions of the nonpolar solvation energies are in an excellent agreement with experimental data, which supports the validity of the proposed nonpolar solvation model.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4745084
Authors: Zhan Chen, Shan Zhao, Jaehun Chun, Dennis G. Thomas, Nathan A. Baker, Peter W. Bates, G. W. Wei
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
Awards: APBS: Nanoscale Biomolecular Electrostatics Software, Collaborative research: Geometric flow approach to implicit solvation modeling, FRG: Collaborative Research: Variational multiscale approaches to biomolecular structure, dynamics and transport, G3611247453, G4366841437, Differential geometry approach for virus surface formation, evolution and visualization, G7781458293
OpenAlex ID: W2063433923