CHM606 : Introduction to Computational Chemistry 6 credits (40-10-10)

Objectives

To introduce basic concepts in modeling and computer-aided molecular design.

Contents

Molecular mechanics and force fields; quantum mechanics; parameter derivation: 3–dimensional quantitative structure–activity relationships (3-D, QSAR), molecular graphics; pharmacophore identification; modeling approaches such as comparative molecular; Field Analysis (COMFA); distance geometry; partial least squares analysis; minimum topological difference and molecular shape analyses.