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28th Hawaii International Conference on System Sciences (HICSS'95)
Hawaii, USA
January 04-January 07
ISBN: 0-8186-6921-7
J. Brickman, Inst. fur Phys. Chem., Tech. Hochschule Darmstadt, Germany
W. Heiden, Inst. fur Phys. Chem., Tech. Hochschule Darmstadt, Germany
H. Vollhardt, Inst. fur Phys. Chem., Tech. Hochschule Darmstadt, Germany
C.-D. Zachmann, Inst. fur Phys. Chem., Tech. Hochschule Darmstadt, Germany
New strategies for the use of interactive computer graphics for man-machine communication in the field of molecular modelling are described. It is shown that in particular the concept of molecular surfaces is very helpful for the discussion of specific intermolecular interactions: attractive and repulsive forces towards an interaction partner can be mapped by color coding on the molecular surface. It is demonstrated that additional quantities describing local hydrophobicity, surface roughness, surface topography, and surface flexibility can be introduced on the basis of empirical findings and that these new quantities can be very helpful for an understanding of molecular recognition. New computer graphics technologies (texture mapping) and the quantification of intermolecular interactions lead to an extension of the model scenarios used in correlation analysis in chemistry.
Index Terms:
user interfaces; molecular biophysics; chemistry computing; chemistry; computer graphics; interactive systems; biology computing; man-machine communication strategies; molecular modelling; interactive computer graphics; molecular surfaces; intermolecular interactions; attractive force; repulsive force; color coding; molecular surface; local hydrophobicity; surface roughness; surface topography; surface flexibility; molecular recognition; computer graphics; texture mapping; model scenarios; correlation analysis; chemistry
Citation:
J. Brickman, W. Heiden, H. Vollhardt, C.-D. Zachmann, "New man-machine communication strategies in molecular modelling," hicss, pp.273, 28th Hawaii International Conference on System Sciences (HICSS'95), 1995
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