| SUNDAY |
| 2:00 pm - 9:00 pm | Arrival and check-in |
| 6:00 pm | Dinner |
| 7:30 - 9:30 pm | Opening Session |
| Session chair: Donald Boyd (IUPUI) |
| Sharon Hammes-Schiffer (Pennsylvania State University)
"Hybrid Quantum-Classical Molecular Dynamics of Proton and Hydride Transfer Reactions in Enzymes" |
| Sharon Glotzer (University of Michigan)
"Simulations of Spatially Heterogeneous Dynamics in Supercooled Liquids" |
| MONDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | Session in remembrance of Michael Zerner |
| Session chair: John McKelvey (McKelvey Computational Chemistry) |
| Walter Thiel (Max-Planck-Institut fuer Kohlenforschung)
"Semiempirical methods for electronically excited states" |
| Sergei Tretiak (Los Alamos National Laboratory)
"Semiempirical/RPA approaches for excited state molecular electronic structures" |
| Stefan Grimme (Universitaet Muenster)
"Theoretical Electronic Spectroscopy for Large Molecules with ab initio Methods" |
| Kichisuki Nishimoto (Osaka City University)
"Quantum Theoretical Study of Electronic Spectra of Organic Colorants" |
| 12:30 pm | Lunch |
| 1:30 pm - 4:00 pm | Free Time |
| 4:00 pm - 6:00 pm | Poster Session #1 |
| 6:00 pm | Dinner |
| 7:30 - 9:30 pm | Session on quantum mechanics and QM/MM methods |
| Session chair: Richard Friesner (Columbia University) |
| David Sherrill (Georgia Tech)
"Using linear R12 methods to obtain the ab initio limit for pi-pi interactions". |
| Qiang Cui (University of Wisconsin, Madison)
"Theoretical studies of catalysis and conformational transition in proteins" |
| TUESDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | Session in remembrance of Peter Kollman |
| Session chair: David Case (The Scripps Research Institute) |
| David Case (The Scripps Research Institute)
"New force fields in Amber 7: polarizabilties, lone pairs, continuum solvents and generalized parameters" |
| Carlos Simmerllingng (SUNY at Stony Brook)
"Overcoming obstacles to the use of molecular dynamics simulations for refinement of biomolecular structures" |
| Thomas Cheatham, III (University of Utah)
"Atomistic insight into nucleic acid structure, dynamics and energetics" |
| David Pearlman (Vertex Pharmaceuticals)
"Good enough? Qualitative alternatives to free energy calculations." |
| 12:30 pm | Lunch |
| 1:30 pm - 4:00 pm | Free Time |
| 4:00 pm - 6:00 pm | Poster Session #2 |
| 6:00 pm | Dinner |
| 7:30 - 9:30 pm | Session on drug design |
| Session chair: Terry Stouch (Bristol-Myers Squibb Pharmaceutical Research Institute) |
| Gennady Verkhivker (Agouron Pharmaceuticals)
"Structure, energetics, dynamics and design of intermolecular interfaces : The Binding Energy landscape perspective." |
| Dimitris Agrafiotis (3-Dimensional Pharmaceuticals)
"Self-organized embedding" |
| Richard Friesner (Columbia University)
"Computational Methods for Structure Based Drug Design" |
| WEDNESDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | Session on advances in simulation methods |
| Session chair: Wilfred van Gunsteren (ETH) |
| Wilfred van Gunsteren (ETH)
“Computer simulation of biomolecules: Advances in methods and applications” |
| Jay Ponder (Washington Univ. School of Medicine)
"Construction and Application of a General-Purpose Polarizable Force Field" |
| Gerhard Hummer (National Institutes of Health)
"Carbon nanotubes as molecular channels" |
| Mark Tuckerman (New York University)
"A novel variable transformation approach for enhancing conformational sampling in complex systems" |
| 12:30 pm | Lunch |
| 1:30 pm - 4:00 pm | Free Time |
| 4:00 pm - 6:00 pm | Poster Session #3 |
| 6:00 pm | Dinner |
| 7:30 - 9:30 pm | Session on advances in simulation methods (continued) |
| Douglas Tobias (University of California, Irvine)
"Ab Initio Molecular Dynamics Studies of Electronic Polarization Effects in Biological Molecules" |
| Thomas Woolf (Johns Hopkins University)
"Probing alchemical transitions with non-equilibrium thermodynamics" |
| Emad Tajkhorshid (University of Illinois at Urbana-Champaign)
"Computational Chemistry for Membrane Channels" |
| THURSDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | Session on simulating large systems |
| Session chair: William Jorgensen (Yale University) |
| William Jorgensen (Yale University)
“Protein-Ligand Binding and Drug Design” |
| Carol Post (Purdue University)
"Antiviral Activity of Human Rhinovirus, a Molecular Dynamics Study" |
| Siewert-Jan Marrink (University of Groningen)
"Simulation Studies of Lipid Aggregation: from Micelles to Vesicles" |
| Chung F. Wong (HHMI/UCSD)
"Computer-aided design of specific protein kinase inhibitors" |
| 12:30 pm | Lunch |
| 1:30 pm - 4:00 pm | Free Time |
| 4:00 pm - 6:00 pm | Poster Session #4 |
| 6:00 pm | Dinner |
| 7:30 - 9:30 pm | Poster presentations |
| Presentation and discussion of selected posters |
| FRIDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am | Departure |