Collect. Czech. Chem. Commun. 2007, 72, 153-163

A Fundamental Relation of Molecular Informatics on the Information-Carrying Properties of Density Functions

Paul G. Mezeya,b

a Canada Research Chair in Scientific Modeling and Simulation, Department of Chemistry and Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John's, NL, Canada A1B 3X7
b Institute for Advanced Study, Collegium Budapest, Szentháromság u. 2, H 1014 Budapest, Hungary


The molecular electron density carries the complete information about the molecule. This information is stored in the shape and more general topological features of molecular electron densities. A fundamental relation of molecular informatics, building on the Hohenberg-Kohn theorem, is the holographic electron density theorem: any nonzero volume part of a molecular electron density in a non-degenerate electronic ground state contains the complete information about all properties of the entire molecule. This fundamental feature of all molecules applies to all exhibited and also to all latent molecular properties, where latent properties are those not normally exhibited, only in response to some external stimulus. Recently it has become feasible to compute ab initio quality electron densities and approximate forces acting on individual nuclei in large molecules, even those beyond the thousand atom range, such as proteins. The newly expanded size range where reliable modelling methods can be also applied extends the role of detailed molecular shape analysis to macromolecules. In this context, it has become possible to study how the fundamental information-carrying properties of electron density take a newly recognized role influencing the predominance of specific nuclear conformations within the family of astronomically many potentially stable conformations of some macromolecules. Some special problems and results are discussed.

Keywords: Molecular informatics; Holographic electron density theorem; Latent molecular properties; Stoichiometric molecular families; Excited states; Symmetry.

References: 12 live references.