ArticleThe Journal of chemical physics2012
Variational approach for nonpolar solvation analysis.
Article in The Journal of chemical physics, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field.Journal of chemical theory and computation · 2021Article
- A Computational Model of Protein Induced Membrane Morphology with Geodesic Curvature Driven Protein-Membrane Interface.Journal of computational physics · 2020Article
- A review of mathematical representations of biomolecular data.Physical chemistry chemical physics : PCCP · 2020Review
- MathDL: mathematical deep learning for D3R Grand Challenge 4.Journal of computer-aided molecular design · 2020Article
- Improved Poisson-Boltzmann Methods for High-Performance Computing.Journal of chemical theory and computation · 2019Article
- An efficient second-order poisson-boltzmann method.Journal of computational chemistry · 2019Article
- DG-GL: Differential geometry-based geometric learning of molecular datasets.International journal for numerical methods in biomedical engineering · 2019Article
- Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model.Journal of computational chemistry · 2018Article
- Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening.PLoS computational biology · 2018Article
- Improvements to the APBS biomolecular solvation software suite.Protein science : a publication of the Protein Society · 2018Article
- Optimization of the GBMV2 implicit solvent force field for accurate simulation of protein conformational equilibria.Journal of computational chemistry · 2017Article
- Object-oriented Persistent Homology.Journal of computational physics · 2016Article
- Parameter optimization in differential geometry based solvation models.The Journal of chemical physics · 2015Article
- Multidimensional persistence in biomolecular data.Journal of computational chemistry · 2015Article
- On the energy components governing molecular recognition in the framework of continuum approaches.Frontiers in molecular biosciences · 2015Review
- Persistent homology analysis of protein structure, flexibility, and folding.International journal for numerical methods in biomedical engineering · 2014Article
- On the Modeling of Polar Component of Solvation Energy using Smooth Gaussian-Based Dielectric Function.Journal of theoretical & computational chemistry · 2014Article
- Heterogeneous Hydration of p53/MDM2 Complex.Journal of chemical theory and computation · 2014Article
- A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.Journal of chemical theory and computation · 2014Article
- Multiscale geometric modeling of macromolecules I: Cartesian representation.Journal of computational physics · 2014Article
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Authors and funding
7 authors.
Funding
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.
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