ArticleJournal of chemical theory and computation2013
Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation.
Article in Journal of chemical theory and computation, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed.
- Computational Tools and Strategies to Develop Peptide-Based Inhibitors of Protein-Protein Interactions.Methods in molecular biology (Clifton, N.J.) · 2022Review
- Coupling Monte Carlo, Variational Implicit Solvation, and Binary Level-Set for Simulations of Biomolecular Binding.Journal of chemical theory and computation · 2021Article
- Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly.Frontiers in molecular biosciences · 2018Review
- "Martinizing" the Variational Implicit Solvent Method (VISM): Solvation Free Energy for Coarse-Grained Proteins.The journal of physical chemistry. B · 2017Article
- Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.Scientific reports · 2016Article
- Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations.The Journal of chemical physics · 2016Article
- A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.The Journal of chemical physics · 2015Article
- LS-VISM: A software package for analysis of biomolecular solvation.Journal of computational chemistry · 2015Article
- Identification of protein-ligand binding sites by the level-set variational implicit-solvent approach.Journal of chemical theory and computation · 2015Article
- Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions.The Journal of chemical physics · 2014Article
- Variational Implicit Solvation with Poisson-Boltzmann Theory.Journal of chemical theory and computation · 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
- Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|Journal of chemical theory and computation · 2013Article
- Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation.The Journal of chemical physics · 2013Article
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6 authors.
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Abstract
In this article, we systematically apply a novel implicit-solvent model, the variational implicit-solvent model (VISM) together with the Coulomb-Field Approximation (CFA), to calculate the hydration free energy of a large set of small organic molecules. Because these molecules have been studied in detail by molecular dynamics simulations and other implicit-solvent models, they provide a good benchmark for evaluating the performance of VISM-CFA. With all-atom Amber force field parameters, VISM-CFA is able to reproduce well not only the experimental and MD simulated total hydration free energy but also the polar and nonpolar contributions individually. The correlation between VISM-CFA and experiments is
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