ArticleSIAM journal on applied mathematics2011
Dielectric Boundary Force in Molecular Solvation with the Poisson-Boltzmann Free Energy: A Shape Derivative Approach.
Article in SIAM journal on applied mathematics, 2011. 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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26 citing papers in PubMed.
- Optimal Dielectric Boundary for Binding Free Energy Estimates in the Implicit Solvent.Journal of chemical information and modeling · 2024Article
- Enriched gradient recovery for interface solutions of the Poisson-Boltzmann equation.Journal of computational physics · 2020Article
- Multidimensional Global Optimization and Robustness Analysis in the Context of Protein-Ligand Binding.Journal of chemical theory and computation · 2020Article
- Accuracy Comparison of Generalized Born Models in the Calculation of Electrostatic Binding Free Energies.Journal of chemical theory and computation · 2018Article
- Grid-Based Surface Generalized Born Model for Calculation of Electrostatic Binding Free Energies.Journal of chemical information and modeling · 2017Article
- Numerical interpretation of molecular surface field in dielectric modeling of solvation.Journal of computational chemistry · 2017Article
- DelPhiForce, a tool for electrostatic force calculations: Applications to macromolecular binding.Journal of computational chemistry · 2017Article
- Charge Central Interpretation of the Full Nonlinear PB Equation: Implications for Accurate and Scalable Modeling of Solvation Interactions.The journal of physical chemistry. B · 2016Article
- A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.The Journal of chemical physics · 2015Article
- Protein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit Solvation.Journal of chemical theory and computation · 2015Article
- LS-VISM: A software package for analysis of biomolecular solvation.Journal of computational chemistry · 2015Article
- Accuracy of continuum electrostatic calculations based on three common dielectric boundary definitions.Journal of theoretical & computational chemistry · 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
- Exploring accurate Poisson-Boltzmann methods for biomolecular simulations.Computational & theoretical chemistry · 2013Article
- Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|Journal of chemical theory and computation · 2013Article
- Electrostatic forces in the Poisson-Boltzmann systems.The Journal of chemical physics · 2013Article
- Interacting ions in biophysics: real is not ideal.Biophysical journal · 2013Review
- Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation.Journal of chemical theory and computation · 2013Article
- Motion of a Cylindrical Dielectric Boundary.SIAM journal on applied mathematics · 2013Article
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3 authors.
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Abstract
In an implicit-solvent description of molecular solvation, the electrostatic free energy is given through the electrostatic potential. This potential solves a boundary-value problem of the Poisson-Boltzmann equation in which the dielectric coefficient changes across the solute-solvent interface-the dielectric boundary. The dielectric boundary force acting on such a boundary is the negative first variation of the electrostatic free energy with respect to the location change of the boundary. In this work, the concept of shape derivative is used to define such variations and formulas of the dielectric boundary force are derived. It is shown that such a force is always in the direction toward the charged solute molecules.
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