Rappertk: a versatile engine for discrete restraint-based conformational sampling of macromolecules |
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Authors: | Swanand P Gore Anjum M Karmali Tom L Blundell |
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Affiliation: | (1) Department of Biochemistry, University of Cambridge, Tennis Court Road, Cambridge, CB2 1GA, UK |
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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. |
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