软件包: apbs (1.3.0-2)
- 主页 [apbs.sourceforge.net]
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.
其他与 apbs 有关的软件包
- dep: libgcc1 (>= 1:4.1.1)
- GCC 支持库
- dep: libgfortran3 (>= 4.6)
- Runtime library for GNU Fortran applications
- dep: libmaloc1 (>= 0.2-1)
- Object-oriented Abstraction Layer for C
- dep: libmpich2-3
- Shared libraries for MPICH2