期刊
IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS
卷 5, 期 3, 页码 357-367出版社
IEEE COMPUTER SOC
DOI: 10.1109/TCBB.2008.27
关键词
combinatorial algorithms; contact map; molecular modeling; protein structure prediction
The prediction of the protein tertiary structure from solely its residue sequence (the so-called Protein Folding Problem) is one of the most challenging problems in Structural Bioinformatics. We focus on the protein residue contact map. When this map is assigned, it is possible to reconstruct the 3D structure of the protein backbone. The general problem of recovering a set of 3D coordinates consistent with some given contact map is known as a unit-disk-graph realization problem, and it has been recently proven to be NP-hard. In this paper, we describe a heuristic method (COMAR) that is able to reconstruct with an unprecedented rate (3-15 seconds) a 3D model that exactly matches the target contact map of a protein. Working with a nonredundant set of 1,760 proteins, we find that the scoring efficiency of finding a 3D model very close to the protein native structure depends on the threshold value adopted to compute the protein residue contact map. Contact maps whose threshold values range from 10 to 18 Angstroms allow reconstructing 3D models that are very similar to the proteins' native structure.
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