Visualizing and identifying conformational ensembles in molecular dynamics trajectories
Visualizing and identifying conformational ensembles in molecular dynamics trajectories
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DOI：
10.1109/5992.998642
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发表时间：
2002-05-01
影响因子：
2.1
通讯作者：
Hege, HC
中科院分区：
文献类型：
--
作者：
Best, C;Hege, HC
使用基于分子内原子距离变化的构象距离测量，作者表明，平面图可以帮助有效地可视化分子动力学轨迹，使构象系综显示为分离良好的点集。聚类分析可用于自动识别构象。
Using a conformational distance measure based on the changes in intramolecular atom distances, the authors show that a planar map can help visualize molecular dynamics trajectories efficiently such that conformational ensembles appear as well-separated point sets. Cluster analysis con then be used to automatically identify conformations.