CRANKITE: A fast polypeptide backbone conformation sampler
CRANKITE: A fast polypeptide backbone conformation sampler
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DOI：
10.1186/1751-0473-3-12
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发表时间：
2008-12-01
影响因子：
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通讯作者：
Wild, David L.
中科院分区：
文献类型：
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作者：
Podtelezhnikov, Alexei A.;Wild, David L.
背景：CRANKITE是一套模拟多肽和蛋白质骨架构象的程序。该套件的核心是一个有效的大都会蒙特卡罗采样器的骨干构象在连续的三维空间中的原子details.Methods：在对比其他程序依赖于本地大都会移动二面角的空间，我们的采样器利用本地曲轴旋转的刚性肽键在笛卡尔空间。采样器允许快速模拟和分析平均长度的蛋白质的二级结构形成和构象变化。
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.