Visualizing Conformations in Molecular Dynamics

Simple item page
dc.creatorBest, Christoph
dc.creatorHege, Hans-Christian
dc.date1999-09-23
dc.date.accessioned2026-07-07T05:57:21Z
dc.date.available2026-07-07T05:57:21Z
dc.descriptionThe Monte Carlo simulation of the dynamics of complex molecules produces trajectories with a large number of different configurations to sample configuration space. It is expected that these configurations can be classified into a small number of conformations representing essential changes in the shape of the molecule. We present a method to visualize these conformations by point sets in the plane based on a geometrical distance measure between individual configurations. It turns out that different conformations appear as well-separated point sets. The method is further improved by performing a cluster analysis of the data set. The point-cluster representation is used to control a three-dimensional molecule viewer application to show individual configurations and conformational changes. The extraction of essential coordinates and visualization of molecular shape is discussed.
dc.description13 pages, 8 figures, 1 color figure, LaTeX
dc.identifierhttps://arxiv.org/abs/physics/9909049
dc.identifierhttp://arxiv.org/abs/physics/9909049
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/87956
dc.subjectComputational Physics
dc.subjectBiological Physics
dc.subjectChemical Physics
dc.subjectBiomolecules
dc.titleVisualizing Conformations in Molecular Dynamics
dc.typetext

Files

Collections

arXiv