IV.

SPARTAN
A. Why computer modeling is important?

-allows for examination of molecule structure and discovery of possible places where the molecule could be 'manipulated' -was found out that there were two forms of the COX enzyme and allowed for the idea of finding out how cox-1 could be inhibited. Also helped to view binding pockets of COX-1 and COX-2
B. What it can do?

-can predict based on lewis dot structure -can predict geo around the molecule -can present electron density

C. Parameters used for modeling real world molecules: I Molecular Mechanics: -Based on experimentally determined structures -Depends on a high degree of transferability of geometric parameters (bond angles, bond lengths) II Molecular Mechanics Energy: -Sum of contributions arising from distortions in ideal bond distances, bond angles, torsion angles, non bonded interactions -come from x-ray crystallography

Valence shell electron pair repulsion (VSEPR) theory is based on the idea that the geometry of a molecule or polyatomic ion is determined primarily by repulsion among the pairs of electrons associated with a central atom. The pairs of electrons may be bonding or nonbonding (also called lone pairs). Only valence electrons of the central atom influence the molecular shape in a meaningful way. Basically its how you would draw a molecule

LAB 4 SPARTAN Page 7