Computational Biophysics Workshop - Dalian Institute of Chemical Physics, July 9-13, 2018
Program
(subject to changes)Monday, July 9: Introduction to MD and VMD/NAMD (Chris Chipot)
08:30-09:50 Introduction to Molecular Dynamics09:50-10:10 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 Calculations09:50-10:10 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 Energy09:30-10:10 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 Proteins09:50-10:10 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 Simulations09:50-10:10 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