SUNDAY |
4:00 pm - 9:00 pm | Arrival and Check-in |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory comments (from the GRC site staff and Wilfred F. van Gunsteren) |
7:40 pm - 9:30 pm | FORCE FIELDS, POLARIZATION |
7:40 pm - 7:45 pm | Discussion Leader: Wilfred F. van Gunsteren (ETH Zürich, Zürich, Switzerland) |
7:45 pm - 8:15 pm | Alexander D. MacKerell (University of Maryland, Baltimore, USA) "Polarizable empirical force field based on the classical Drude oscillator model" |
8:15 pm - 8:25 pm | Discussion |
8:25 pm - 8:55 pm | Jay W. Ponder (Washington University Medical School, St. Louis, USA) "Polarizable force fields: Perspective and personal experience" |
8:55 pm - 9:05 pm | Discussion |
9:05 pm - 9:25 pm | Robert Woods (University of Georgia, Athens, USA) "Approaches to deriving internally-consistent atomic polarizabilities for use in classical simulations" |
9:25 pm - 9:30 pm | Discussion |
9:30 pm | Reception |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | QUANTUM METHODS
(Session in remembrance of Michael Zerner) |
9:00 am - 9:15 am | Discussion Leader: Walter Thiel (Max-Planck-Institute, Mülheim, Germany) |
9:15 am - 9:45 am | Richard A. Friesner (University of Columbia, New York, USA) "A New Approach To Density Functional Thermochemistry: Empirical Localized Orbital Corrections" |
9:45 am - 10:00 am | Discussion |
10:00 am | Group Photo / Coffee break |
10:30 am - 11:00 am | Jürg Hutter (University of Zürich, Zürich, Switzerland) "Large scale density functional calculations with the Gaussian and augmented-plane wave method" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Dirk Bakowies (ETH Zürich, Zürich, Switzerland) "Ab initio thermochemistry without empirical corrections" |
11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Reinhold F. Fink (University of Würzburg, Würzburg, Germany) "Retaining the excitation degree perturbation theory: A well defined multi-reference configuration electron structure method" |
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 |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | REACTIONS |
7:30 pm - 7:45 pm | Discussion Leader: Adrian Mulholland (University of Bristol, Bristol, UK) |
7:45 pm - 8:15 pm | Arieh Warshel (University of Southern California, Los Angeles, USA) "Recent advances in simulation of biological functions" |
8:15 pm - 8:25 pm | Discussion |
8:25 pm - 8:55 pm | Bernhard H. Schlegel (Wayne State University, Detroit, USA) "Exploring potential energy surfaces for biochemical reactions" |
8:55 pm - 9:05 pm | Discussion |
9:05 pm - 9:25 pm | Hans Martin Senn (Max-Planck-Institute, Mülheim, Germany) "Enzymatic halogenation in the fluorinase: Insights from QM and QM/MM calculations" |
9:25 pm - 9:30 pm | Discussion |
9:30 pm | Bar, Poster Session |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | BIOMOLECULAR MODELING
(Session in remembrance of Peter Kollman) |
9:00 am - 9:15 am | Discussion Leader: Alan E. Mark (University of Queensland, Brisbane, Australia) |
9:15 am - 9:45 am | Ken A. Dill (University of California, San Francisco, USA) "Speeding up conformational searching in all-atom folding models" |
9:45 am - 10:00 am | Discussion |
10:00 am | Coffee break |
10:30 am - 11:00 am | Liu Haiyan (University of Science and Technology, Hefei, China) "Using free energy surfaces to guide the improvement of models for biomolecular simulations" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Bernard R. Brooks (National Institutes of Health, Bethesda, USA) "Multi-scale methods for examining macromolecular systems" |
11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Hans-Jörg Limbach (Nestlé Research Center, Lausanne, Switzerland) "Simulations of malto-oligomer water mixtures" |
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 |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | DRUG DESIGN, DOCKING |
7:30 pm - 7:45 pm | Discussion Leader: Peter W. Kenny (AstraZeneca, Cheshire, United Kingdom) |
7:45 pm - 8:15 pm | Andrew Leach (GlaxoSmithKline Med. Res. Centre, Stevenage, United Kingdom) "Virtual screening: theory and practice" |
8:15 pm - 8:25 pm | Discussion |
8:25 pm - 8:55 pm | Terry Stouch (J. Computer-Aided Molecular Design, USA) "Drug design, water, and solvation" |
8:55 pm - 9:05 pm | Discussion |
9:05 pm - 9:25 pm | Andreas H. Göller (Bayer HealthCare AG, Wuppertal, Germany) "Modelling protein-mediated oxidation of small molecules: A mixed quantum-mechanics and descriptor-based approach" |
9:25 pm - 9:30 pm | Discussion |
9:30 pm | Bar, Poster Session |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | SEARCHING, ELECTROSTATICS, FREE ENERGY |
9:00 am - 9:15 am | Discussion Leader: Philippe H. Hünenberger (ETH Zürich, Zürich, Switzerland) |
9:15 am - 9:45 am | Andrew E. Torda (University of Hamburg, Germany) "Statistical scoring functions - not haunted by the ghost of Herrn Boltzmann" |
9:45 am - 10:00 am | Discussion |
10:00 am | Coffee break |
10:30 am - 11:00 am | Paul Tavan (Ludwig-Maximilian University Munich, Germany) "Electrostatics of proteins in solvent continua: Newtons third law marries qE-forces. A progress report" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Johan Aqvist (University of Uppsala, Uppsala, Sweden) "Free energy calculations on the ribosome" |
11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Chris Oostenbrink (Free University of Amsterdam, Amsterdam, The Netherlands) "Efficient free energy calculations from biomolecular simulations: methodology and applications" |
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 |
6:00 pm | Dinner |
7:00 pm - 7:30 pm | Business Meeting |
| (Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair) |
7:30 pm - 9:30 pm | COARSE-GRAINING |
7:30 pm - 7:45 pm | Discussion Leader: Bojan Zagrovic (ETH Zürich, Zürich, Switzerland) |
7:45 pm - 8:15 pm | Julian C. Shillcock (Max-Planck-Institute, Potsdam, Germany) "Mesoscopic simulations of actin filaments, lipid vesicles and nanoparticles" |
8:15 pm - 8:25 pm | Discussion |
8:25 pm - 8:55 pm | Siewert-Jan Marrink (University of Groningen, Groningen, The Netherlands) "Membrane proteins in action" |
8:55 pm - 9:05 pm | Discussion |
9:05 pm - 9:25 pm | Christine Peter (Max-Planck-Institute, Mainz, Germany) "Multiscale modeling of photoactive liquid crystalline systems" |
9:25 pm - 9:30 pm | Discussion |
9:30 pm | Bar, Poster Session |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
8:30 am - 9:00 am | Business Meeting (continued...) |
9:00 am - 12:30 pm | APPLICATIONS, MEMBRANES |
9:00 am - 9:15 am | Discussion Leader: David Beveridge (Wesleyan University, Connecticut, USA) |
9:15 am - 9:45 am | Gerhard Hummer (National Institutes of Health, Bethesda, USA) "Protein dynamics: from nanoseconds to microseconds and beyond" |
9:45 am - 10:00 am | Discussion |
10:00 am | Coffee break |
10:30 am - 11:00 am | Benoit Roux (University of Chicago, Chicago, USA) "Computation of absolute (standard) binding free energies" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Olle Edholm (Royal Institute of Technology, Stockholm Sweden) "Monitoring long time dynamic processes in lipid bilayers by molecular dynamics simulations" |
11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Yuji Takaoka (Taisho Pharmaceutical Co., Saitama, Japan) "Molecular dynamics simulation of phospholipid bilayer membrane under hydrostatic pressure control and surface tension" |
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 |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | QUANTUM DYNAMICS |
7:30 pm - 7:45 pm | Discussion Leader: Bill Swope (IBM, San Jose, USA) |
7:45 pm - 8:15 pm | Irene Burghardt (Ecole Normale Superieure, Paris, France) "Photochemistry and non-adiabatic quantum dynamics: multiconfigurational methods and effective-mode models for large systems" |
8:15 pm - 8:25 pm | Discussion |
8:25 pm - 8:55 pm | Sara Bonella (University of Rome, La Sapienza, Italy) "Mixed quantum classical dynamics for systems with many degrees of freedom: Linearization methods and time correlation functions" |
8:55 pm - 9:05 pm | Discussion |
9:05 pm - 9:25 pm | Yolanda A. Small (The Pennsylvania State University, Pennsylvania, USA) "Hydrogen bonding pathways and hydrogen transfer in dihydrorotate dehydrogenase" |
9:25 pm - 9:30 pm | Discussion |
9:30 pm | Bar, Poster Session |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |