COMP 55 |
| In principle, local properties at or near the surface of a molecule should be adequate to define intermolecular interactions and therefore also most properties of interest in QSAR and QSPR. However, properties such as the local hardness, electronegativity and polarizability also allow us to model reactivity effectively. Furthermore, these local properties represent an interesting alternative to interaction energies with probes such as those used in CoMFA or GRID. This lecture will describe some of the more unusual applications of the surface-modeling approach using the local properties derived from semiempirical molecular orbital theory. |
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Phil Magee Memorial Symposium: QSAR Reborn
1:30 PM-4:50 PM, Sunday, August 19, 2007 BCEC -- 156C, Oral
Division of Computers in Chemistry |