CHEM 000/3005 - Principles of Chemical Modeling (3 cr.)
Prerequisites
CHEM 3003 and CSCE 1001 .
Description
Introduction to computational chemistry techniques and their applications to chemical and biochemical areas; Principles of Density Functional Theory; Thermochemistry modeling in Chemistry; Generating and Analyzing a Molecular Dynamics Trajectory; Mass transport in material science; Basics of Monte Carlo Sampling Techniques; Binding Energies in Biochemistry; Combined QM/MM Simulation; Enzyme Reaction Mechanism.
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