ArticleChemical physics letters2011
Dielectric Boundary Forces in Numerical Poisson-Boltzmann Methods: Theory and Numerical Strategies.
Article in Chemical physics letters, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Calculation of solvation force in molecular dynamics simulation by deep-learning method.Biophysical journal · 2024Article
- Robustness and Efficiency of Poisson-Boltzmann Modeling on Graphics Processing Units.Journal of chemical information and modeling · 2019Article
- Gaussian-Based Smooth Dielectric Function: A Surface-Free Approach for Modeling Macromolecular Binding in Solvents.Frontiers in molecular biosciences · 2018Article
- 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
- LS-VISM: A software package for analysis of biomolecular solvation.Journal of computational chemistry · 2015Article
- Variational Implicit Solvation with Poisson-Boltzmann Theory.Journal of chemical theory and computation · 2014Article
- Exploring accurate Poisson-Boltzmann methods for biomolecular simulations.Computational & theoretical chemistry · 2013Article
- Electrostatic forces in the Poisson-Boltzmann systems.The Journal of chemical physics · 2013Article
- Progress in developing Poisson-Boltzmann equation solvers.Molecular based mathematical biology · 2013Article
- Exploring a charge-central strategy in the solution of Poisson's equation for biomolecular applications.Physical chemistry chemical physics : PCCP · 2013Article
- Dielectric pressure in continuum electrostatic solvation of biomolecules.Physical chemistry chemical physics : PCCP · 2012Article
- Reducing grid-dependence in finite-difference Poisson-Boltzmann calculations.Journal of chemical theory and computation · 2012Article
- DIFFUSED SOLUTE-SOLVENT INTERFACE WITH POISSON-BOLTZMANN ELECTROSTATICS: FREE-ENERGY VARIATION AND SHARP-INTERFACE LIMIT.SIAM journal on applied mathematicsArticle
- STABILITY OF A CYLINDRICAL SOLUTE-SOLVENT INTERFACE: EFFECT OF GEOMETRY, ELECTROSTATICS, AND HYDRODYNAMICS.SIAM journal on applied mathematicsArticle
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4 authors.
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Abstract
Continuum modeling of electrostatic interactions based upon the numerical solutions of the Poisson-Boltzmann equation has been widely adopted in biomolecular applications. To extend their applications to molecular dynamics and energy minimization, robust and efficient methodologies to compute solvation forces must be developed. In this study, we have first reviewed the theory for the computation of dielectric boundary forces based on the definition of the Maxwell stress tensor. This is followed by a new formulation of the dielectric boundary force suitable for the finite-difference Poisson-Boltzmann methods. We have validated the new formulation with idealized analytical systems and realistic molecular systems.
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