Macs in Chemistry

Insanely Great Science

APBS Update

Adaptive Poisson-Boltzmann Solver (APBS) -- Software for evaluating the electrostatic properties of nanoscale biomolecular systems
APBS is a software package for modeling biomolecular solvation through 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
blog comments powered by Disqus