| Name : apbs
| |
| Version : 0.5.0
| Vendor : MOKs RPMs < http://apt_bioxray_dk/>
|
| Release : 1.el4.mok
| Date : 2007-02-28 16:27:38
|
| Group : Applications/Science
| Source RPM : apbs-0.5.0-1.el4.mok.src.rpm
|
| Size : 11.60 MB
| |
| Packager : Morten Kjeldgaard < mok_bioxray_dk>
| |
| Summary : Adaptive Poisson Boltzmann Solver
|
Description :
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.
This software was primarily by written Nathan Baker during his graduate work
with J. Andrew McCammon and Michael Holst and enhanced by contributions from
several other authors.
|
