Summary: Visualizing Dynamic Molecular Conformations
Johannes Schmidt-Ehrenberg Daniel Baum Hans-Christian Hege
Zuse Institute Berlin (ZIB)
The bioactivity of a molecule strongly depends on its metastable
conformational shapes and the transitions between these. There-
fore, conformation analysis and visualization is a basic prerequisite
for the understanding of biochemical processes.
We present techniques for visual analysis of metastable molecu-
lar conformations. Core of these are flexibly applicable methods for
alignment of molecular geometries, as well as methods for depict-
ing shape and 'fuzziness' of metastable conformations. All analysis
tools are provided in an integrated working environment.
The described techniques are demonstrated with pharmaceuti-
cally active biomolecules.
CR Categories: G.3 [Mathematics of Computing]: Probability
and Statistics--Distribution functions; I.3.8 [Computing Method-
ologies]: Computer Graphics--Applications; I.6.6 [Computing
Methodologies]: Simulation and Modeling--Simulation Output