DMCA
VISUALIZING AND IDENTIFYING CONFORMATIONAL ENSEMBLES IN MOLECULAR DYNAMICS TRAJECTORIES
by
D Ynamics
,
Christoph Best
BibTeX
@MISC{Ynamics_visualizingand,
author = {D Ynamics and Christoph Best},
title = {VISUALIZING AND IDENTIFYING CONFORMATIONAL ENSEMBLES IN MOLECULAR DYNAMICS TRAJECTORIES},
year = {}
}
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Abstract
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 can then be used to automatically identify conformations.
