Ab initio construction of polypeptide fragments: efficient generation of accurate, representative ensembles.

Abstract

We describe a novel method to generate ensembles of conformations of the main-chain atoms [N, C(alpha), C, O, Cbeta] for a sequence of amino acids within the context of a fixed protein framework. Each conformation satisfies fundamental stereo-chemical restraints such as idealized geometry, favorable phi/psi angles, and excluded volume. The ensembles include… (More)

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Cite this paper

@article{DePristo2003AbIC, title={Ab initio construction of polypeptide fragments: efficient generation of accurate, representative ensembles.}, author={Mark A. DePristo and Paul I W de Bakker and Simon C. Lovell and Tom L. Blundell}, journal={Proteins}, year={2003}, volume={51 1}, pages={41-55} }