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Erschienen in:
2011 | OriginalPaper | Buchkapitel
Novel Perspectives on Protein Structure Prediction
verfasst von : Bonnie Berger, Jéerôme Waldispühl
Erschienen in: Problem Solving Handbook in Computational Biology and Bioinformatics
Verlag: Springer US
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Our understanding of the protein structure prediction problem is evolving. Recent experimental insights into the protein folding mechanism suggest that many polypeptides may adopt multiple conformations. Consequently, modeling and prediction of an
ensemble
of configurations is more relevant than the classical approach that aims to compute a single structure for a given sequence. In this chapter, we review recent algorithmic advances which enable the application of statistical mechanics techniques to predicting these structural
ensembles
. These techniques overcome the limitations of costly folding simulations and allow a rigorous model of the conformational landscape. To illustrate the strength and versatility of this approach, we present applications of these algorithms to various typical protein structure problems ranging from predicting residue contacts to experimental X-ray crystallography measures.