Molecular Modeling Methods

3 Credits

Statistical mechanics will be introduced to give the fundamental background for atomic to mesoscale molecular modeling. Classical atomic-level simulations methods (Monte Carlo and Molecular Dynamics) and the procedures to develop intra- and intermolecular potentials will be covered. This course will also discuss the theory and application of coarse-grained molecular simulations, mesoscale simulations and other modern simulation techniques. A broad range of applications will be included throughout the semester, e.g., phase behavior of small molecules, kinetics, and biophysics.