Exploring protein energy landscapes with hierarchical clustering
Exploring protein energy landscapes with hierarchical clustering
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DOI：
10.1002/qua.20741
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发表时间：
2005-12-20
影响因子：
2.2
通讯作者：
Kolinski, A
中科院分区：
文献类型：
--
作者：
Gront, D;Hansmann, UHE;Kolinski, A
在这项工作中，我们提出了一种新的方法来研究蛋白质能量景观上的局部能量最小值。Cα(CA)、Cβ(B)和侧链质心(CABS)方法被用来建立蛋白质模型，但也可以使用任何其他方法。利用蛋白质模型的层次聚类(HCPM)方法对模型集成中的CA轨迹进行层次聚类。结果表明，该方法对能源景观的采样和分析是有效的。(C)2005年威利期刊公司。
In this work we present a new method for investigating local energy minima on a protein energy landscape. The C alpha(CA), C beta(B), and the center of mass of the side chain (CABS) method was employed for generating protein models, but any other method could be used instead. Ca traces from an ensemble of models are hierarchical clustered with the hierarchical clustering of protein models (HCPM) method. The efficiency of this method for sampling and analyzing energy landscapes is shown. (c) 2005 Wiley Periodicals, Inc.