MOLECULAR ELECTRON DENSITY HOLOGRAPHIC PROPERTIES AND
SIMILARITY MEASURES
Lundi 17 novembre 2008, 11h00
Amphi Jean Perrin, 13 rue Pierre et Marie Curie, 75005 Paris
PAUL G. MEZEY
Canada Research Chair in Scientific Modeling and Simulation,
Department of Chemistry and Department of Physics and Physical Oceanography, Memorial University of Newfoundland
283 Prince Philip Drive,| St. John's, NL, CANADA A1B 3X7
Email : paul.mezey@gmail.com, http://www.mun.ca/research/chairs/mezey.php
As a consequence of the Hohenberg-Kohn theorem, all molecular information
is contained in the electron density, hence it is natural to study
molecular information in the form of electron density models. A fundamental
property, the holographic property of electron densities plays an important,
direct or indirect role in all molecular similarity measures. Molecular
electron density databanks are usually organized in terms of similarity and
can be obtained by experimental (for example, X-ray) or theoretical,
computational methods, and the search for similar electron density features
have become important aspects in the study and design of molecules. Whereas
electron densities form 3D continua, the organization of these databanks by
a large number of molecular properties often leads to representations of
dimensions much higher than three. Some of the search strategies, lead-based
and property-based approaches will be discussed, with special emphasis on
electron density similarity measures.