COMP 267 |
| Molecules convey information in nature. The most common, and possibly the only, mechanism by which molecules pass on their information are intermolecular interactions. The information content of a molecule must therefore be encoded in its ability to enter into interactions with other molecules. We have recently shown that this ability can be represented well by four local properties, the molecular electrostatic potential, the local ionization energy, the local electron affinity, and the local polarizability. We now present a theoretical framework that allows the values of these four local properties at a molecular surface, which may be van der Waals, solvent-excluded or isodensity, to be used to calculate the information content of the molecule. The locality of Shannon entropy is an important property because it allows us to assign noise levels to different regions of the molecular surface. Regions of low Shannon entropy must be involved in specific binding. |
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Applications of Information Theory in Chemistry
8:50 AM-11:30 AM, Wednesday, 16 March 2005 Convention Center -- Room 2, Oral
Division of Computers in Chemistry |