Courses
CHEM 5354. Molecular Modeling. (J. Gascón) (Fall 2027, every other year)
Current topics in molecular simulations and modeling with hands-on computational experiments: molecular mechanics and its implementation via molecular dynamics, modeling of ligand-protein interactions, free energy calculations, molecular orbital theory, ab initio and density functional theory methods, quantum mechanics/molecular mechanics, and computational chemistry software.
MCB 3895. Special Topics: Theory and Application of Molecular Dynamics Simulations of Biomolecules. (Eric May) (Fall 2026)
In this course, students will explore the principles and practical implementation of MD simulations in structural biology and biophysics. They will learn the theoretical foundations of MD, including statistical mechanics, force fields, and simulation algorithms, while gaining hands-on experience with GROMACS for modeling proteins and other biomolecules. The course covers essential computational techniques such as Unix command-line usage, high-performance computing (HPC) environments, Python and molecular visualization.