Podtelezhnikov, Alexei A. and Wild, David L.. (2008) CRANKITE: a fast polypeptide backbone conformation sampler. Source Code for Biology and Medicine, Vol. 3 (No. 12). ISSN 1751-0473

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Abstract

Background: CRANKITE is a suite of programs for simulating backbone conformations of polypeptides and proteins. The core of the suite is an efficient Metropolis Monte Carlo sampler of backbone conformations in continuous three-dimensional space in atomic details. Methods: In contrast to other programs relying on local Metropolis moves in the space of dihedral angles, our sampler utilizes local crankshaft rotations of rigid peptide bonds in Cartesian space. Results: The sampler allows fast simulation and analysis of secondary structure formation and conformational changes for proteins of average length.

Item Type:	Journal Article
Subjects:	Q Science > QR Microbiology
Divisions:	Faculty of Science > Centre for Systems Biology
Library of Congress Subject Headings (LCSH):	Proteins -- Research, Polypeptides
Journal or Publication Title:	Source Code for Biology and Medicine
Publisher:	BioMed Central Ltd.
ISSN:	1751-0473
Date:	24 June 2008
Volume:	Vol. 3
Number:	No. 12
Identification Number:	10.1186/1751-0473-3-12
Status:	Peer Reviewed
Access rights to Published version:	Open Access
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URI:	http://wrap.warwick.ac.uk/id/eprint/533

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