Visualizing Conformations in Molecular Dynamics
| dc.creator | Best, Christoph | |
| dc.creator | Hege, Hans-Christian | |
| dc.date | 1999-09-23 | |
| dc.date.accessioned | 2026-06-02T21:40:35Z | |
| dc.description | The 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.description | 13 pages, 8 figures, 1 color figure, LaTeX | |
| dc.identifier | https://arxiv.org/abs/physics/9909049 | |
| dc.identifier | http://arxiv.org/abs/physics/9909049 | |
| dc.identifier.uri | https://demo.dspace.org/handle/10673/1646 | |
| dc.subject | Computational Physics | |
| dc.subject | Biological Physics | |
| dc.subject | Chemical Physics | |
| dc.subject | Biomolecules | |
| dc.title | Visualizing Conformations in Molecular Dynamics | |
| dc.type | text |