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Visualizing and identifying conformational ensembles in molecular dynamics trajectories

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2 Author(s)

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. The cluster analysis can then be used to automatically identify conformations

Published in:

Computing in Science & Engineering  (Volume:4 ,  Issue: 3 )