CRANKITE: A fast polypeptide backbone conformation sampler

Alexei A Podtelezhnikov; David L Wild

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CRANKITE: A fast polypeptide backbone conformation sampler

机译：CRANKITE：快速的多肽骨架构象采样器

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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.

机译：背景CRANKITE是一套用于模拟多肽和蛋白质骨架构象的程序。该套件的核心是高效的Metropolis Monte Carlo采样器，可在原子细节的连续三维空间中对骨架构象进行采样。方法与其他依赖二元角空间中本地都会运动的程序相反，我们的采样器利用笛卡尔空间中刚性肽键的本地曲轴旋转。结果采样器可以快速模拟和分析平均长度蛋白质的二级结构形成和构象变化。

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《Source Code for Biology Medicine》 |2008年第4期|共页
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Alexei A Podtelezhnikov; David L Wild;
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中图分类细胞生物化学;
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1. Expanding the polypeptide backbone:hydrogen-bonded conformations in hybrid polypeptides containing the higher homologues of alpha-amino acids [J] . Sunanda Chatterjee, Rituparna Sinha Roy, P.Balaram Journal of the Royal Society Interface . 2007,第15期

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2. Conformation and Morphology of 4-(NH2/OH)-Substituted l/d-Prolyl Polypeptides: Effect of Homo- and Heterochiral Backbones on Formation of β-Structures and Nanofibers [J] . Bharath Raj Madhanagopal, Shahaji H. More, Nitin D. Bansode, ACS Omega . 2020,第34期

机译：4-（NH2 / OH）-substitedL / D-脯氨酰多肽的构象和形貌：均匀和异单元骨架对β-结构和纳米纤维形成的影响
3. Noncanonical and Strongly Disallowed Conformations of the Backbone in Polypeptide Chains of Globular Proteins [J] . I. Yu. Torshin, A. V. Batyanovskii, L. A. Uroshlev, Biophysics . 2018,第2期

机译：球状蛋白多肽链中骨干骨干的非克隆和强烈禁止兼容
4. CONFLEX: Conformational Behaviors of Polypeptides as Predicted by a Conformational Space Search [C] . Nanotechnology conference and trade show . 2003

机译：Conflex：按构象太空搜索预测的多肽的构象行为
5. Aqueous cholesteric liquid crystals using uncharged rodlike polypeptides. Polypeptide vesicles by conformation-specific assembly. Ordered chiral macroporous hybrid silica-polypeptide composites. [D] . Bellomo, Enrico Giuseppe. 2005

机译：使用不带电的棒状多肽的胆甾型液晶水溶液。多肽小泡通过构象特异性组装。有序手性大孔杂化二氧化硅-多肽复合材料。
6. CRANKITE: A fast polypeptide backbone conformation sampler [O] . Alexei A Podtelezhnikov, David L Wild 2008

机译：CRANKITE：快速的多肽骨架构象采样器
7. CRANKITE: A fast polypeptide backbone conformation sampler [O] . Podtelezhnikov Alexei A, Wild David L 2008

机译：CRANKITE：快速的多肽骨架构象采样器

CRANKITE: A fast polypeptide backbone conformation sampler

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