Variational implicit solvation with Legendre-transformed Poisson-Boltzmann electrostatics

DOI10.1098/RSPA.2023.0731MaRDI QIDQ6999315zbMATH OpenFDO

Authors Zunding Huang, Bo Li

Publication date 9 April 2025

Published in Proceedings of the Royal Society of London. A. Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1098/RSPA.2023.0731

zbMATH Keywords

a min-min optimization algorithmdielectric boundary forceLegendre transformpenalty methodPoisson-Boltzmann theoryvariational implicit-solvent model

Mathematics Subject Classification ID

Electro- and magnetostatics (78A30) Variational methods applied to problems in optics and electromagnetic theory (78M30)

Cites work

• A regularization approach for solving Poisson's equation with singular charge sources and diffuse interfaces
• Analysis of the mean field free energy functional of electrolyte solution with nonhomogenous boundary conditions and the generalized PB/PNP equations with inhomogeneous dielectric permittivity
• Continuum electrostatics for ionic solutions with non-uniform ionic sizes
• Convex Analysis
• Dielectric boundary force in molecular solvation with the Poisson-Boltzmann free energy: a shape derivative approach
• Geometric and potential driving formation and evolution of biomolecular surfaces
• scientific article; zbMATH DE number 3906935 (Why is no real title available?)
• scientific article; zbMATH DE number 3044887 (Why is no real title available?)
• Ionic size effects: generalized Boltzmann distributions, counterion stratification and modified Debye length
• Legendre transforms of electrostatic free-energy functionals
• Mean-field theory and computation of electrostatics with ionic concentration dependent dielectrics
• Minimization of Electrostatic Free Energy and the Poisson–Boltzmann Equation for Molecular Solvation with Implicit Solvent
• The calculus of boundary variations and the dielectric boundary force in the Poisson-Boltzmann theory for molecular solvation

Cited in

(1)

• Neural network Poisson-Boltzmann electrostatics for biomolecular interactions

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