CRANKITE: A fast polypeptide backbone conformation sampler.
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.
Podtelezhnikov
Alexei A
AA
Keck Graduate Institute of Applied Life Sciences, Claremont, CA, USA. david_wild@kgi.edu.
Wild
David L
DL