The calculus of boundary variations and the dielectric boundary force in the Poisson-Boltzmann theory for molecular solvation
From MaRDI portal
Publication:2239302
Abstract: In a continuum model of the solvation of charged molecules in an aqueous solvent, the classical Poisson-Boltzmann (PB) theory is generalized to include the solute point charges and the dielectric boundary that separates the high-dielectric solvent from the low-dielectric solutes. With such a setting, we construct an effective electrostatic free-energy functional of ionic concentrations, where the solute point charges are regularized by a reaction field. We prove that such a functional admits a unique minimizer in a class of admissible ionic concentrations and that the corresponding electrostatic potential is the unique solution to the boundary-value problem of the dielectric-boundary PB equation. The negative first variation of this minimum free energy with respect to variations of the dielectric boundary defines the normal component of the dielectric boundary force. Together with the solute-solvent interfacial tension and van der Waals interaction forces, such boundary force drives an underlying charged molecular system to a stable equilibrium, as described by a variational implicit-solvent model. We develop an -theory for the continuity and differentiability of solutions to elliptic interface problems with respect to boundary variations, and derive an explicit formula of the dielectric boundary force. With a continuum description, our result of the dielectric boundary force confirms a molecular-level prediction that the electrostatic force points from the high-dielectric and polarizable aqueous solvent to the charged molecules. Our method of analysis is general as it does not rely on any variational principles.
Recommendations
- The Dielectric Boundary Force in Molecular Solvation of the Generalized Poisson–Boltzmann Equation with Ionic Sizes
- Dielectric boundary force in molecular solvation with the Poisson-Boltzmann free energy: a shape derivative approach
- Diffused Solute-Solvent Interface with Poisson--Boltzmann Electrostatics: Free-Energy Variation and Sharp-Interface Limit
- Continuum solvation model: Computation of electrostatic forces from numerical solutions to the Poisson-Boltzmann equation
- Minimization of Electrostatic Free Energy and the Poisson–Boltzmann Equation for Molecular Solvation with Implicit Solvent
- Convergence of phase-field free energy and boundary force for molecular solvation
- Surface tension of an ideal dielectric-electrolyte boundary: Exactly solvable model
- An implicit boundary integral method for computing electric potential of macromolecules in solvent
- A new boundary integral equation for molecular electrostatics with charges over whole space
- A boundary integral Poisson-Boltzmann solvers package for solvated bimolecular simulations
Cites work
- 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
- Convergence of phase-field free energy and boundary force for molecular solvation
- Dielectric boundary force in molecular solvation with the Poisson-Boltzmann free energy: a shape derivative approach
- Diffused Solute-Solvent Interface with Poisson--Boltzmann Electrostatics: Free-Energy Variation and Sharp-Interface Limit
- Distance to C^k hypersurfaces
- Electrostatic Forces on Charged Surfaces of Bilayer Lipid Membranes
- Elliptic partial differential equations of second order
- Erratum: “Minimization of Electrostatic Free Energy and the Poisson–Boltzmann Equation for Molecular Solvation with Implicit Solvent"
- Gradient estimates for solutions to divergence form elliptic equations with discontinuous coefficients
- scientific article; zbMATH DE number 3960432 (Why is no real title available?)
- scientific article; zbMATH DE number 50725 (Why is no real title available?)
- scientific article; zbMATH DE number 3491650 (Why is no real title available?)
- scientific article; zbMATH DE number 1738377 (Why is no real title available?)
- scientific article; zbMATH DE number 5681750 (Why is no real title available?)
- scientific article; zbMATH DE number 3189582 (Why is no real title available?)
- Ionic size effects: generalized Boltzmann distributions, counterion stratification and modified Debye length
- Linear and quasilinear elliptic equations
- Motion of a cylindrical dielectric boundary
- Nonexistence of a minimizer for Thomas-Fermi-Dirac-von Weizsäcker model
- Optimal regularity for elliptic transmission problems including \(C^1\) interfaces
- Optimal shape design. Lectures given at the joint CIM/CIME summer school, Tróia, Portugal, June 1--6, 1998
- Shapes and geometries. Analysis, differential calculus, and optimization
- Smoothness of linear laminates
- Some new a priori estimates for second-order elliptic and parabolic interface problems
- Stability of a Cylindrical Solute-Solvent Interface: Effect of Geometry, Electrostatics, and Hydrodynamics
- Uniform a priori estimates for elliptic and static Maxwell interface problems
- Variational implicit-solvent predictions of the dry–wet transition pathways for ligand–receptor binding and unbinding kinetics
- Variational methods in shape optimization problems
Cited in
(20)- Continuum solvation model: Computation of electrostatic forces from numerical solutions to the Poisson-Boltzmann equation
- A new phase-field approach to variational implicit solvation of charged molecules with the Coulomb-field approximation
- Convergence of phase-field free energy and boundary force for molecular solvation
- Response theory for static and dynamic solvation of ionic and dipolar solutes in water
- Many-particle limits in molecular solvation
- The influence of distant boundaries on the solvation of charged particles
- Diffused Solute-Solvent Interface with Poisson--Boltzmann Electrostatics: Free-Energy Variation and Sharp-Interface Limit
- Yukawa-field approximation of electrostatic free energy and dielectric boundary force
- A fluctuation-corrected functional of convex Poisson-Boltzmann theory
- Dielectric boundary force in molecular solvation with the Poisson-Boltzmann free energy: a shape derivative approach
- Minimization of Electrostatic Free Energy and the Poisson–Boltzmann Equation for Molecular Solvation with Implicit Solvent
- Legendre transforms of electrostatic free-energy functionals
- 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
- Motion of a cylindrical dielectric boundary
- The Dielectric Boundary Force in Molecular Solvation of the Generalized Poisson–Boltzmann Equation with Ionic Sizes
- Integrability and dynamics of the Poisson-Boltzmann equation in simple geometries
- Neural network Poisson-Boltzmann electrostatics for biomolecular interactions
- Shape derivative of the Laplacian eigenvalue problem
- Variational implicit solvation with Legendre-transformed Poisson-Boltzmann electrostatics
- Mean-field theory and computation of electrostatics with ionic concentration dependent dielectrics
This page was built for publication: The calculus of boundary variations and the dielectric boundary force in the Poisson-Boltzmann theory for molecular solvation
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2239302)
