<Emphasis Type="Italic">Rapper</Emphasis><Emphasis Type="Bold">tk</Emphasis>: a versatile engine for discrete restraint-based conformational sampling of macromolecules

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.