Progress in developing Poisson-Boltzmann equation solvers.

A boundary integral Poisson-Boltzmann solvers package for solvated bimolecular simulations

Abstract: Numerically solving the Poisson-Boltzmann equation is a challenging task due to the existence of the dielectric interface, singular partial charges representing the biomolecule, discontinuity of the electrostatic field, infinite simulation domains, etc. Boundary integral formulation of the Poisson-Boltzmann equation can circumvent these numerical challenges and meanwhile conveniently ...

Poisson Solvers

SMPBS: Web server for computing biomolecular electrostatics using finite element solvers of size modified Poisson-Boltzmann equation

SMPBS (Size Modified Poisson-Boltzmann Solvers) is a web server for computing biomolecular electrostatics using finite element solvers of the size modified Poisson-Boltzmann equation (SMPBE). SMPBE not only reflects ionic size effects but also includes the classic Poisson-Boltzmann equation (PBE) as a special case. Thus, its web server is expected to have a broader range of applications than a ...

Lattice Evolution Solution for the Nonlinear Poisson- Boltzmann Equation in Confined Domains

The lattice evolution method for solving the nonlinear Poisson-Boltzmann equation in confined domain is developed by introducing the second-order accurate Dirichlet and Neumann boundary implements, which are consistent with the non-slip model in lattice Boltzmann method for fluid flows. The lattice evolution method is validated by comparing with various analytical solutions and shows superior t...

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by s...