Molecular Modeling Methods

This course offers an introduction to computational chemistry and molecular simulation, which are essential components to modern-day science and engineering, as they can provide both mechanistic insights underlying observed phenomena and predictions on thermodynamic/kinetic properties. Through pedagogical treatment of essential background, basic algorithmic implementation, and applications, students will develop knowledge necessary to follow, appreciate, and devise computational 'experiments'. Topics of emphasis include quantum chemical solution methods, Monte Carlo & molecular dynamics, and free energy/enhanced sampling.