NRBSC.org

Methods and Applications of Hybrid QM/MM Simulations to Biomolecular Systems

September 10 - 13, 2007

TENTATIVE AGENDA

Mon, 9/10: Modeling Reactions with Quantum Chemical Methods
08:30-08:45 Workshop Registration and continental breakfast
08:45-09:00 Opening Remarks
09:00-09:30 Overview of National Resource for Biomedical Supercomputing (NRBSC) - Joel Stiles
09:30-10:30 Ab Initio and Semiempirical Quantum Chemical Methods - Shawn Brown
10:30-10:45 Coffee Break
10:45-11:00 Overview of Hands-on Sessions
11:00-12:15 Quantum Chemical Tutorial
12:15-12:30 Daily Q & A
12:30-1:30 Lunch Break
1:30-2:30 Density Functional Theory - Shawn Brown
2:30-2:45 Coffee Break
2:45-5:00 Quantum Chemical Tutorial (continued)
Tue, 9/11: Modeling Reactions with Hybrid Potentials I
08:30-09:00 Continental breakfast
09:00-10:15 SEMINAR: Overview of Hybrid Potential Methods - Martin Field
10:15-10:30 Coffee Break
10:30-12:15 Hybrid Potential Tutorial - Basics
12:15-12:30 Daily Q & A
12:30-1:30 Lunch Break
1:30-2:30 SEMINAR: Studying Reactions with Hybrid Potential Methods - Martin Field
2:30-2:45 Coffee Break
3:45-5:00 Hybrid Potential Tutorial - Solution Reactions
Wed, 9/12: Modeling Reactions with Hybrid Potentials II
08:30-09:00 Continental breakfast
09:00-10:15 Simulating Enzyme Reactions - Troy Wymore
10:15-10:30 Coffee Break
10:30-12:15 Hybrid Potential Tutorial - Enzyme Reactions
12:15-12:30 Daily Q&A
12:30-1:30 Lunch Break
1:30-2:30 SEMINAR: Perspectives - Martin Field and Troy Wymore
2:30-2:45 Coffee Break
2:45-5:00 Hybrid Potential Tutorial - Enzyme Reactions (continued)
Thu, 9/13: Advanced topics and Open Problems
08:30-09:00 Continental breakfast
09:00-9:30 Advanced topics
09:30-10:30 Open session
10:30-10:40 Daily Q&A
10:40-10:50 Coffee Break and Evaluations
10:50-12:30 Open Tutorial Work Time (continued) and Finishing Up.