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CRANKITE: a fast polypeptide backbone conformation sampler
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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). doi:10.1186/1751-0473-3-12 ISSN 1751-0473.
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Official URL: http://dx.doi.org/10.1186/1751-0473-3-12
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 | ||||
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Subjects: | Q Science > QR Microbiology | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Research Centres > Warwick Systems Biology Centre | ||||
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 | ||||
Official Date: | 24 June 2008 | ||||
Dates: |
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Volume: | Vol. 3 | ||||
Number: | No. 12 | ||||
DOI: | 10.1186/1751-0473-3-12 | ||||
Status: | Peer Reviewed | ||||
Access rights to Published version: | Open Access (Creative Commons) |
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