We present a treecode-accelerated boundary integral (TABI) solver for electrostatics of
solvated biomolecules described by the linear Poisson–Boltzmann equation. The method …

We present a new Matched Interface and Boundary (MIB) regularization method for treating
charge singularity in solvated biomolecules whose electrostatics are described by the …

A significant challenge in numerical solution to the Poisson-Boltzmann equation is due to
singular charge sources in terms of Dirac delta functions. To overcome this difficulty, several …

This review outlines the recent progress made in developing more accurate and efficient
solutions to model electrostatics in systems comprised of bio-macromolecules and …

With the development of biomolecular modeling and simulation, especially implicit solvent
modeling, higher requirements are set for the stability, efficiency and mesh quality of …

A numerical method using implicit surface representations is proposed to solve the
linearized Poisson–Boltzmann equation that arises in mathematical models for the …

We recently developed a treecode-accelerated boundary integral (TABI) solver for solving
Poisson–Boltzmann (PB) equation [1]. The solver has combined advantages in accuracy …

A common approach to computing protein pKas uses a continuum dielectric model in which
the protein is a low dielectric medium with embedded atomic point charges, the solvent is a …

Abstract The Poisson-Boltzmann model is an effective and popular approach for modeling
solvated biomolecules in continuum solvent with dissolved electrolytes. In this paper, we …

We study the parallelization of a flexible order Cartesian treecode algorithm for evaluating
electrostatic potentials of charged particle systems in which N particles are located on the …