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

✍ Scribed by Piotr Rotkiewicz; Jeffrey Skolnick

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 145 KB
• Volume: 29
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20906

✦ Synopsis

Abstract

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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008