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, 69 Suppl 8, 118-28

Structure Prediction for CASP7 Targets Using Extensive All-Atom Refinement With Rosetta@home

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Structure Prediction for CASP7 Targets Using Extensive All-Atom Refinement With Rosetta@home

Rhiju Das et al. Proteins.

Abstract

We describe predictions made using the Rosetta structure prediction methodology for both template-based modeling and free modeling categories in the Seventh Critical Assessment of Techniques for Protein Structure Prediction. For the first time, aggressive sampling and all-atom refinement could be carried out for the majority of targets, an advance enabled by the Rosetta@home distributed computing network. Template-based modeling predictions using an iterative refinement algorithm improved over the best existing templates for the majority of proteins with less than 200 residues. Free modeling methods gave near-atomic accuracy predictions for several targets under 100 residues from all secondary structure classes. These results indicate that refinement with an all-atom energy function, although computationally expensive, is a powerful method for obtaining accurate structure predictions.

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