期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 29, 期 9, 页码 1460-1465出版社
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.20906
关键词
reduced protein representation; protein structure prediction; side chain and backbone reconstruction; protein model refinement
资金
- NIGMS NIH HHS [R01 GM037408-21, R01 GM037408, GM-37408, R01 GM048835] Funding Source: Medline
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. (C) 2008 Wiley Periodicals, Inc.
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