Computer-Aided Molecular Simulations and Chemical Design
This course covers in detail: theoretical approaches to chemical reactivity, computeraided molecular modelling and drug design, and molecular dynamics simulations. Special emphasis will be on computer simulations of liquids, solid-gas adsorption, drugreceptor interaction, protein folding, and the computation of thermodynamic properties by using statistical mechanics and molecular dynamics. Computer experiments will form an essential part of this course. Students may not retain credit for both CHMI 5597 and CHMI 4597. (lec 3) cr 3.