| PackageDescription | Adaptive Poisson Boltzmann Solver
APBS is a software package for the numerical solution of the
Poisson-Boltzmann equation (PBE), one of the most popular continuum
models for describing electrostatic interactions between molecular
solutes in salty, aqueous media. Continuum electrostatics plays an
important role in several areas of biomolecular simulation, including:
.
* simulation of diffusional processes to determine ligand-protein and
protein-protein binding kinetics,
* implicit solvent molecular dynamics of biomolecules ,
* solvation and binding energy calculations to determine
ligand-protein and protein-protein equilibrium binding constants
and aid in rational drug design,
* and biomolecular titration studies.
.
APBS was designed to efficiently evaluate electrostatic properties for
such simulations for a wide range of length scales to enable the
investigation of molecules with tens to millions of atoms. |