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J Comput Chem. 2008 Jul 15;29(9):1460-5. doi: 10.1002/jcc.20906.

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

Author information

1
Burnham Institute for Medical Research, 10901 N. Torrey Pines Road, La Jolla, California 92037, USA.

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.

PMID:
18196502
PMCID:
PMC2692024
DOI:
10.1002/jcc.20906
[Indexed for MEDLINE]
Free PMC Article

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