Computational Biophysics Workshop - Urbana, April 5-7, 2018

Program

(subject to changes)

Cloud service supported by the AWS Cloud Credits for Research program

Thursday, April 5: Principles and Applications of Molecular Dynamics Simulations with NAMD

09:00-10:20          Introduction to Molecular Dynamics with NAMD, Emad Tajkhorshid
10:20-10:40          Coffee Break
10:40-11:30          Applications of Molecular Dynamics with NAMD, Emad Tajkhorshid
11:30-11:50          Q & A
11:50-12:20          Molecular Dynamics Simulations with QwikMD, Till Rudack
12:20-12:30          Q & A
12:30-13:30          Lunch Break
13:30-15:20          Tutorials
15:20-15:40          Coffee Break
15:40-18:00          Tutorials

Friday, April 6: Principles and Applications of Quantum Chemistry

09:00-10:00          Introduction to Quantum Chemistry - Part 1, Gerd B. Rocha
10:00-10:20          Coffee Break
10:20-11:00          Introduction to Hybrid QM/MM Simulations with NAMD, Marcelo C. R. Melo
11:00-11:15          Q & A
11:15-12:00          Using QM/MM to Probe the Genetic Code, Zan Luthey-Schulten
12:00-12:15          Q & A
12:15-12:30          Visualizing QM Calculations with VMD, Rafael C. Bernardi
12:30-12:40          Q & A
12:40-13:40          Lunch Break
13:40-15:20          Tutorials
15:20-15:40          Coffee Break
15:40-18:00          Tutorials

Saturday, April 7: Application of Hybrid QM/MM Simulations

09:00-10:00          Introduction to Quantum Chemistry - Part 2, Gerd B. Rocha
10:00-10:20          Q & A
10:20-10:40          Coffee Break
10:40-11:20          Free Energy Profile of Chemical Reactions using Hybrid QM/MM Simulations, Rafael C. Bernardi
11:20-11:30          Q & A
11:30-12:00          Monitoring Chemical Reactions Through IR Spectroscopy using QM/MM Simulations, Till Rudack
12:00-12:20          Q & A
12:20-13:20          Lunch Break
13:20-16:30          Tutorials
17:00-                   Workshop Happy Hour (place to be determined; sign in during the workshop)