MERCURY-2026-docking

Repository for MERCURY 2026 workshop on molecular docking

Workshop Schedule:

Day 1, Tuesday July 21

• Start: 9:00 am, Classroom Building, Room 120
• 9:00-9:30 am: Intro to Docking Process (Dr. McDonald)
• 9:30-10:30 am: Using RDKit (Dr. McDonald)
• 10:30-11:00 am: Break
• 11:00-12:15 am: Building Ligands in RDKit (Dr. Closser)
• 12:30-1:30 pm: Lunch in dining hall
• 1:30-2:30 pm: All about MD lecture (Dr. Naden)
• 2:30-3:00 pm: Break
• 3:00-4:00 pm: Setting up and running an MD simulation (Dr. Closser)
• 4:00 pm: End of Day 1
• Students have dinner in the dining hall from 6-7 pm

Day 2, Wednesday, July 22

• Start: 9:00 am
• 9:00-10:30 am: Analyzing trajectories with MD Analysis (Dr. Naden)
• 10:30-11:00 am: Break
• 11:00 am - 12:15 pm: Protein Docking 1 (Dr. Closser)
• 12:30-1:30 pm: Lunch in dining hall
• 1:30-2:30 pm: Protein Docking 2; final project (Dr. Closser)
• 2:30-3:00 pm: Break
• 3:00-4:00 pm: Wrap up and more resources for learning (Dr. McDonald)
• 4:00 pm: End of Day 2
• Conference opening reception starts at 6:00 pm