摘要：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. 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. The sampler allows fast simulation and analysis of secondary structure formation and conformational changes for proteins of average length.
关键词：Dihedral Angle ; Monte Carlo ; Peptide Bond ; Initial Conformation ; Alpha Carbon
