Program

(subject to changes)

Monday, July 9: Introduction to MD and VMD/NAMD (Chris Chipot)

08:30-09:50          Introduction to Molecular Dynamics
09:50-10:10          Coffee Break
10:10-11:30          Molecular Dynamics (cont.)
11:30-13:30          Lunch Break
13:30-14:50          Tutorials
14:50-15:20          Coffee Break
15:20-16:40          Tutorials

Tuesday, July 10: Alchemical and Geometrical Free-Energy Calculations (Chris Chipot)

08:30-09:50          Introduction to Free-energy Calculations
09:50-10:10          Coffee Break
10:10-11:30          Free-energy Calculations (cont.)
11:30-13:30          Lunch Break
13:30-14:50          Tutorials
14:50-15:20          Coffee Break
15:20-16:40          Tutorials

Wednesday, July 11: Protein-ligand Binding; Force-field Parametrization (JC Gumbart)

08:30-09:30          Calculating Protein-Ligand Binding Free Energy
09:30-10:10          Practical Considerations for Running NAMD
10:10-10:30          Coffee Break
10:30-11:30          Parametrizing Novel Molecules Using ffTK
11:30-13:30          Lunch Break
13:30-14:50          Tutorials
14:50-15:20          Coffee Break
15:20-16:40          Tutorials

Thursday, July 12: Membrane Proteins; Cryo-EM Maps (JC Gumbart)

08:30-09:50          Simulating Membrane Proteins
09:50-10:10          Coffee Break
10:10-11:10          Fitting to Cryo-EM Maps Using MDFF
11:10-11:30          A comparison of polarizable and non-polarizable force fields
11:30-13:30          Lunch Break
13:30-14:50          Tutorials
14:50-15:20          Coffee Break
15:20-16:40          Tutorials

Friday, July 13: Complex Reaction Pathways & QM/MM Simulations (Edina Rosta)

08:30-09:50          QM/MM Simulations
09:50-10:10          Coffee Break
10:10-11:30          QM/MM Simulations (cont.)
11:30-13:30          Lunch Break
13:30-14:50          Tutorials
14:50-15:20          Coffee Break
15:20-16:40          Tutorials