This course will introduce students to molecular modeling, molecular dynamics and computational chemistry methods. A focus will be placed on the underlying chemical theory behind each methods and the applications. The laboratory sessions provide students with experience in the computational chemistry techniques used to model the structures, properties and chemical reactivity of molecules.

Learning Outcomes

Upon successful completion, students will have the knowledge and skills to:

1. Understand the theoretical foundation of computational chemistry, with an emphasis on electronic structure calculations using quantum chemistry and classical molecular dynamics simulation techniques.
2. Use computational chemistry software to simulate chemical processes, quantify and rationalize reactivity, and study reaction mechanisms.
3. Be able to accurately compute different experimental properties and spectra using computational techniques, including: IR and UV/Vis spectra, NMR chemical shifts, relative free energies and structural dynamics.
4. Understand how to interpret potential energy surfaces and their application to experimental quantities (such as rate and equilibrium constants, substrate binding or protein/polymer conformations).
5. Understand the limitations, theoretical and practical challenges associated with computational modeling and computational chemistry.