Fast procedure for reconstruction of full-atom protein models from reduced representations

: We introduce PULCHRA, a fast and robust method for the reconstruction of full-atom protein models starting from a reduced protein representation. The algorithm is particularly suitable as an intermediate step between coarse-grained model-based structure prediction and applications requiring an all-atom structure, such as molecular dynamics, protein-ligand docking, structure-based function prediction, or assessment of quality of the predicted structure. The accuracy of the method was tested on a set of high-resolution crystallographic structures as well as on a set of low-resolution protein decoys generated by a protein structure prediction algorithm TASSER. The method is implemented as a standalone program that is available for download from http://cssb.biology.gatech.edu/skolnick/ files/PULCHRA. q 2008 Wiley Periodicals, Inc. J Comput Chem 00: 000

• Type: Journal
• Year: 2008
• Where: JCC
• Authors: Piotr Rotkiewicz, Jeffrey Skolnick
• Keywords: JCC 2008, Protein, Reduced Protein Representation, Structure Prediction