CRANKITE: A fast polypeptide backbone conformation sampler

Document Type

Article

Publication Date

6-24-2008

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. © 2008 Podtelezhnikov and Wild; licensee BioMed Central Ltd.

Publication Title

Source Code for Biology and Medicine

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