BIOS 203:
Introduction to Atomistic Simulations for Biochemical Applications
Theory and application of atomistic simulations needed to model and understand systems of biological relevance (proteins, DNA, small molecule therapeutic drug properties) for beginners. Topics: molecular interactions and classical force fields, first principles energy approaches, molecular dynamics, rare event and transition-state finding techniques, protein folding, and solvation methods. Hands-on tutorials based on key topics in biochemical simulation that use variety of state-of-the-art software packages on both standard and new, advanced graphical processing unit hardware for simulation and analysis ofnnbiochemical properties. Prerequisites: Some knowledge of quantum mechanics, biochemistry, and shell scripting (BASH or python) preferred.
| Units: 3