Rappertk: a versatile engine for discrete restraint-based conformational sampling of macromolecules.

ABSTRACT:

Background

Macromolecular structures are modeled by conformational optimization within experimental and knowledge-based restraints. Discrete restraint-based sampling generates high-quality structures within these restraints and facilitates further refinement in a continuous all-atom energy landscape. This approach has been used successfully for protein loop modeling, comparative modeling and electron density fitting in X-ray crystallography.

Results

Here we present a software toolkit (Rappertk) which generalizes discrete restraint-based sampling for use in structural biology. Modular design and multi-layered architecture enables Rappertk to sample conformations of any macromolecule at many levels of detail and within a variety of experimental restraints. Performance against

SUBMITTER: Gore SP 

PROVIDER: S-EPMC1847436 | biostudies-literature | 2007 Mar

REPOSITORIES: biostudies-literature