Visualizing Dynamic Molecular Conformations

The bioactivity of a molecule strongly depends on its metastable conformational shapes and the transitions between these. Therefore, conformation analysis and visualization is a basic prerequisite for the understanding of biochemical processes. We present techniques for visual analysis of metastable molecular conformations. Core of these are flexibly applicable methods for alignment of molecular geometries, as well as methods for depicting shape and ’fuzziness’ of metastable conformations. All analysis tools are provided in an integrated working environment. The described techniques are demonstrated with pharmaceutically active biomolecules. CR Categories: G.3 [Mathematics of Computing]: Probability and Statistics—Distribution functions; I.3.8 [Computing Methodologies]: Computer Graphics—Applications; I.6.6 [Computing Methodologies]: Simulation and Modeling—Simulation Output Analysis

• Type: Conference
• Year: 2002
• Where: VISUALIZATION
• Authors: Johannes Schmidt-Ehrenberg, Daniel Baum, Hans-Christian Hege
• Keywords: Metastable, Metastable Conformational Shapes, Metastable Molecular Conformations, Visualization, VISUALIZATION 2002