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Computer-Aided Molecular Simulations And Chemical Design

This course 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. PREREQ: CHMI 3537. (lec 3) cr 3.

Chemistry & Biochemistry