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In this paper, a domain decomposition method for the Poisson-Boltzmann (PB) solvation model that is widely used in computational chemistry is proposed. This method, called ddLPB for short, solves the linear Poisson-Boltzmann (LPB) equation…
A nonlinear Poisson--Boltzmann equation with transmission boundary conditions at the interface between two materials is investigated. The model describes the electrostatic potential generated by a vector of ion concentrations in a periodic…
In this paper, we develop a domain decomposition method for the nonlinear Poisson-Boltzmann equation based on a solvent-excluded surface widely used in computational chemistry. The model relies on a nonlinear equation defined in…
The Poisson-Boltzmann equation is widely used to model molecular electrostatics; however, it is usually solved in linearised form because the sinh nonlinearity is challenging, limiting its applicability in highly charged systems such as…
We analyse parallel overlapping Schwarz domain decomposition methods for the Helmholtz equation, where the subdomain problems satisfy first-order absorbing (impedance) transmission conditions, and exchange of information between subdomains…
The Poisson-Boltzmann equation is a widely used model to study the electrostatics in molecular solvation. Its numerical solution using a boundary integral formulation requires a mesh on the molecular surface only, yielding accurate…
We prove convergence for the nonoverlapping Robin-Robin method applied to nonlinear elliptic equations with a $p$-structure, including degenerate diffusion equations governed by the $p$-Laplacian. This nonoverlapping domain decomposition is…
For multispecies ions, we study boundary layer solutions of charge conserving Poisson-Boltzmann (CCPB) equations [50] (with a small parameter \k{o}) over a finite one-dimensional (1D) spatial domain, subjected to Robin type boundary…
We study the boundary layer solution to singular perturbation problems involving Poisson-Boltzmann (PB) type equations with a small parameter $\epsilon$ in general bounded smooth domains (including multiply connected domains) under the…
Several approaches are discussed how to understand the solution of the Dirichlet problem for the Poisson equation when the Dirichlet data are non-smooth such as if they are in $L^2$ only. For the method of transposition (sometimes called…
We consider the Boltzmann equation with external fields in strictly convex domains with diffuse reflection boundary condition. As long as the normal derivative of external fields satisfy some sign condition on the boundary (1.8) we…
A widely used electrostatics model in the biomolecular modeling community, the nonlinear Poisson-Boltzmann equation, along with its finite element approximation, are analyzed in this paper. A regularized Poisson-Boltzmann equation is…
The shifted boundary method (SBM) is an approximate domain method for boundary value problems, in the broader class of unfitted/embedded/immersed methods. It has proven to be quite efficient in handling problems with complex geometries,…
The Poisson--Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and boundary element methods, where the latter is attractive due to…
We study the approximation of parabolic Hamilton-Jacobi-Bellman (HJB) equations in bounded domains with strong Dirichlet boundary conditions. We work under the assumption of the existence of a sufficiently regular barrier function for the…
The Linearized Poisson--Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article we derive the analytical forces of the…
We present an extension to the Poisson-Boltzmann model where the dipolar features of solvent molecules are taken explicitly into account. The formulation is derived at mean-field level and can be extended to any order in a systematic…
This paper presents a novel method for recovering sparse vectors from linear models corrupted by Poisson noise. The contribution is twofold. First, an operator defined via the external division of two Bregman proximity operators is…
We use a diffuse interface method for solving Poisson's equation with a Dirichlet condition on an embedded curved interface. The resulting diffuse interface problem is identified as a standard Dirichlet problem on approximating regular…
A modified Poisson-Nernst-Planck system in a bounded domain with mixed Dirichlet-Neumann boundary conditions is analyzed. It describes the concentrations of ions immersed in a polar solvent and the correlated electric potential due to the…