The use and characteristics of local properties designed to describe intermolecular interactions projected onto molecular surfaces and based on semiempirical molecular orbital theory are described. After a discussion of the local properties themselves and their relationship to intermolecular interactions and chemical reactivity, two applications are described. The first, surface-integral models for physical properties, involve integrating a functional of the local properties over the molecular surface. In the second example, we discuss a possible approach to determining the potential specificity of biological interactions based on Shannon's theory of communication.
|Number of pages||18|
|Publication status||Published - 2006|
|Event||Molecular interactions: bringing chemistry to life: proceedings of the International Beilstein Workshop - Bozen, Italy|
Duration: 15 May 2006 → 19 May 2006
|Conference||Molecular interactions: bringing chemistry to life: proceedings of the International Beilstein Workshop|
|Period||15/05/06 → 19/05/06|