SUNDAY |
2:00 pm - 9:00 pm | Arrival and check-in |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | HIGH ENERGY MATERIALS AND COMBUSTION |
| Discussion Leader: Timothy Lee (NASA-Ames Research Center)
|
7:30 pm - 8:00 pm | Larry Fried (Lawrence Livermore National Laboratory)
"Atomistic Modeling of Condensed Phase Detonations" |
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | Stephen Klippenstein (Sandia National Laboratories)
"From Quantum Chemistry to Kinetic Phenomenology for Combustion Reactions" |
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Tony Dean (Colorado School of Mines)
"Role of Gas-Phase Kinetics in High-Temperature Solid-Oxide Fuel Cells" |
9:20 pm - 9:30 pm | Discussion |
9:30 pm | Reception |
MONDAY |
7:30 am - 8:30 am | Breakfast |
8:45 am | Conference Photo |
9:00 am - 12:30 pm | ENZYMATIC REACTIONS |
| Discussion Leader: Julia Rice (IBM Research) |
9:00 am - 9:35 am | Per Siegbahn (Stockholm University)
"Quantum Chemical Studies of Redox Active Metal Centers in Enzymes" |
9:35 am - 9:45 am | Discussion |
9:45 am - 10:15 am | Coffee Break |
10:15 am - 10:50 am | Jiali Gao (U. Minn.) [Michael Zerner Memorial Lecture]
"Dynamics of Enzymatic Reactions from Combined QM/MM Simulations" |
10:50 am - 11:00 am | Discussion |
11:00 am - 11:35 am | Adrian Mulholland (U. Bristol)
"QM/MM Modelling of Enzyme Reactions" |
11:35 am - 11:45 am | Discussion |
11:45 am - 12:20 pm | Simone Raugei (International School for Advanced Studies, Trieste, Italy)
"Car-Parrinello Molecular Dynamics Studies of Enzymatic Processes" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session (GROUP 1) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | AQUEOUS SYSTEMS |
| Discussion Leader: Teresa Head-Gordon (U. Calif. Berkeley) |
7:30 pm - 8:00 pm | Steven Corcelli (U. Wisconsin)
"Computational Strategies for Ultrafast Vibrational Spectroscopy: Applications to Water and Aqueous Solutions" |
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | Branka Ladanyi (Colorado State University)
"Solvation Dynamics in Heterogeneous Environments" |
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Yuko Okamoto (Institute for Molecular Science, Okazaki, Aichi, Japan)
"Protein Force Fields: Comparisons and Improvements" |
9:20 pm - 9:30 pm | Discussion |
9:30 pm | Poster Session (Group 1) |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | COMPUTATIONAL CHEMISTRY FOR THE ENVIRONMENT |
| Discussion Leader: Joe Francisco (Perdue Univ.) |
9:00 am - 9:35 am | Donald J. Wuebbles (U. Illinois)
"Challenges in Atmospheric Chemistry" |
9:35 am - 9:45 am | Discussion |
9:45 am - 10:15 am | Coffee Break |
10:15 am - 10:50 am | James T. "Casey" Hynes (ENS, Paris; U. Colorado)
"Theoretical Chemistry for Heterogeneous Reactions of Importance in the Stratosphere" |
10:50 am - 11:00 am | Discussion |
11:00 am - 11:35 am | Timothy Lee (NASA-Ames Research Center)
"Investigation of Possible Stratospheric Bromine Reservoir Species: Are Hypercoordinated Bromine Oxides Photostable?" |
11:35 am - 11:45 am | Discussion |
11:45 am - 12:20 pm | Andy Felmy (Pacific Northwest National Laboratory)
"Molecular Simulation of Clusters and Surfaces in Contact with Solution: Applications in Geosciences and High Level Waste Processing" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session (GROUP 1) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | INFORMATICS |
| Discussion Leader: Curtis Breneman (RPI) |
7:30 pm - 8:00 pm | Raymond Mountain (NIST)
"The Industrial Fluid Properties Simulation Challenge" |
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | C. David Page, Jr. (U. Wisc.)
"Multi-relational Data Mining for Cheminformatics" |
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Matthew Tirrell (U. Calif. Santa Barbara)
"Frontiers of Computational Chemistry: Ideas from the National Research Council Report" |
9:20 pm - 9:30 pm | Discussion |
9:30 pm | Poster Session (Group 1) |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | MOLECULAR NANOTECHNOLOGY |
9:00 am - 9:20 am | Discussion Leader: Anantha Krishnan (DARPA) |
9:20 am - 10:00 am | Jimmy Xu (Brown Univ.)
"Interfacing Biomolecules and Nanoelectronic Devices" |
10:00 am - 10:10 am | Discussion |
10:10 am - 10:40 am | Coffee Break |
10:40 am - 11:20 am | Arup Chakraborty (U. Calif. Berkeley)
"Intercellular Communication in the Immune System: Lessons for Biomimetic Sensors" |
11:20 am - 11:30 am | Discussion |
11:30 am - 12:10 pm | Marc Baldo (Massachusetts Institute of Technology) "Photosynthetic electronics" |
12:10 pm - 12:20 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session (GROUP 2) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | ADVANCED METHODS |
| Discussion Leader: Jed Pitera (IBM Research) |
7:30 pm - 8:00 pm | Michiel Sprik (Cambridge University)
"Computation of Redox Potentials and Electronic Spectra of Transition
Metal Aqua Ions; A New Application of the Car-Parrinello Method" |
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | Charles Brooks (The Scripps Research Institute)
"Exploring Coupled pH and Protein Conformational Changes with Molecular Simulations" |
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Philippe Hunenberger (ETH)
"New schemes for evaluating electrostatic interactions in molecular systems under periodic boundary conditions" |
9:20 pm - 9:30 pm | Discussion |
9:30 pm | Poster Session (Group 2) |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | PROTEIN PHENOMENA |
| Discussion Leader: Carlos Simmerling (SUNY Stony Brook) |
9:00 am - 9:35 am | Gilad Haran (Weizmann Inst. of Science) "Single-molecule fluroescence studies of protein folding and dynamics" |
9:35 am - 9:45 am | Discussion |
9:45 am - 10:15 am | Coffee Break |
10:15 am - 10:50 am | Jed Pitera (IBM Research) [Peter Kollman Memorial Lecture]
"Blue Gene: From Folding to Function" |
10:50 am - 11:00 am | Discussion |
11:00 am - 11:35 am | Joan-Emma Shea (U. Calif. Santa Barbara)
"Role of Frustration in Chaperonin Mediated Protein Folding" |
11:35 am - 11:45 am | Discussion |
11:45 am - 12:20 pm | Maria Kurnikova (Carnegie-Mellon University)
"Hierarchical Methods for Modeling Membrane Protein Structure and Function" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session (GROUP 2) |
6:00 pm | Dinner |
7:30 pm - 7:45 pm | Conference Business Meeting |
7:45 pm - 9:30 pm | CLOSING TALKS |
| Discussion Leader: Jay Ponder (Washington University Medical School) |
7:45 pm - 8:10 pm | Two 10-minute Poster Presentations |
8:10 pm - 8:40 pm | Martin Head-Gordon (U. Calif. Berkeley)
"Localized orbitals and fast correlation methods" |
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Anthony Stone (Cambridge University)
"Ab initio calculation of intermolecular potential energy surfaces" |
9:20 pm - 9:30 pm | Discussion |
9:30 pm | Poster Session (Group 2) |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |