Examines, in detail, theoretical approaches to chemical reactivity, computer-aided molecular modelling and drug design, and molecular dynamics simulations. Special emphasis is placed on computer simulations of liquids, solid-gas adsorption, drug-receptor interaction, protein folding, and the computation of thermodynamic properties by using statistical mechanics and molecular dynamics. Computer experiments form an essential part of the course. Students may not retain credit for both CHMI 4597 & 5537. PREREQ: CHMI 3537. (lec 3) cr 3