Computational, Molecular Modeling and Simulation

3 Credits

This course is designed to introduce the basic and advanced concepts, methods, and tools used in molecular modeling and simulation. This class is a hybrid of lecture and hands-on practice styles, using the lectures and tools in CHARMM-GUI (http://www.charmm-gui.org/lecture). Topics include (but are not limited to) the UNIX operating system, text editors, Python programming, scientific programming using Python, PDB (Protein Data Bank) format, molecular mechanics, minimization, molecular dynamics, Monte Carlo simulation. The understanding of these concepts and algorithms, as well.