SUNDAY |
4:00 pm - 8:00 pm | Arrival and Check-in (Check-in Desk Closed 6:00 pm - 7:45 pm) |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | BIOMOLECULAR SIMULATION |
7:40 pm - 7:45 pm | Discussion Leader: Walter Thiel (Max-Planck-Institut für Kohlenforschung, Mülheim, Germany) |
7:45 pm - 8:30 pm | Keynote Lecture: Martin Karplus (Harvard University, Cambridge, USA) "How proteins work: insights from simulations" |
8:30 pm - 8:45 pm | Discussion |
8:45 pm - 9:15 pm | Wilfred van Gunsteren (ETH Zürich, Switzerland) "Computer simulation of polypeptide folding equilibria: factors determining success or failure" |
9:15 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, DENSITY FUNCTIONAL THEORY |
9:00 am - 9:15 am | Discussion Leader: Christian Ochsenfeld (University of Munich, Germany) |
9:15 am - 9:45 am | Gustavo Scuseria (Rice University, Houston, USA) "New models for mixing wavefunctions with density functional theory" |
9:45 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 11:00 am | Stefan Grimme (University of Münster, Germany) "Dispersion corrected density functionals for general chemistry applications" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Joost VandeVondele (University of Zürich, Switzerland) "Applications of hybrid density functionals in large condensed phase systems" |
11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Marek Sierka (Humboldt University Berlin, Germany) "Density functional methods for molecular and periodic systems using the resolution-of-identity approximation for the Coulomb term" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Group Photo / Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 5:30 pm | Poster Session |
5:30 pm - 7:30 pm | FORCE FIELDS, MOLECULAR DYNAMICS |
5:30 pm - 5:40 pm | Discussion Leader: Jay Ponder (Washington University Medical School, St. Louis, USA) |
5:40 pm - 6:10 pm | Helmut Grubmüller (Max-Planck-Institut für biophysikalische Chemie, Göttingen, Germany) "Forces and non-equilibrium dynamics in biomolecular nanomachines" |
6:10 pm - 6:20 pm | Discussion |
6:20 pm - 6:50 pm | David Case (Rutgers University, Piscataway, USA) "Recent developments in molecular mechanics force fields for proteins and nucleic acids" |
6:50 pm - 7:00 pm | Discussion |
7:00 pm - 7:20 pm | Ron Dror (D. E. Shaw Research, New York, USA) "Probing conformational dynamics of G-protein-coupled receptors through long-timescale simulations" |
7:20 pm - 7:30 pm | Discussion |
8:00 pm | Dinner |
9:00 pm | Social / Poster Session |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | MULTISCALE METHODS, QM/MM APPROACHES |
9:00 am - 9:15 am | Discussion Leader: Hans-Martin Senn (University of Glasgow, UK) |
9:15 am - 9:45 am | Qiang Cui (University of Wisconsin, Madison, USA) "Electrostatics in multi-resolution QM/MM and coarse-grained simulations" |
9:45 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 11:00 am | Ursula Röthlisberger (EPF Lausanne, Switzerland) "Rhodopsin revisited: QM, QM/MM and MM simulations on rhodopsin et al" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Florian Müller-Plathe (Technical University Darmstadt, Germany) "Multiscale simulation of soft matter: status and perspectives" |
11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Johannes Kästner (University of Stuttgart, Germany) "Accurate tunnelling rates in large systems: Implications for biochemical reactions" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 5:30 pm | Poster Session |
5:30 pm - 7:30 pm | DRUG DISCOVERY, DOCKING, BIOINFORMATICS |
5:30 pm - 5:40 pm | Discussion Leader: Holger Gohlke (University of Düsseldorf, Germany) |
5:40 pm - 6:10 pm | Mike Gilson (University of California at San Diego, USA) "Affinity, entropy, and mechanical stress in molecular recognition" |
6:10 pm - 6:20 pm | Discussion |
6:20 pm - 6:50 pm | Matthias Rarey (University of Hamburg, Germany) "Structure-based molecular design: pragmatic approaches to docking, scoring, and the analysis of complexes" |
6:50 pm - 7:00 pm | Discussion |
7:00 pm - 7:20 pm | Markus Lill (Purdue University, West Lafayette, USA) "Efficient incorporation of protein flexibility into molecular recognition simulations" |
7:20 pm - 7:30 pm | Discussion |
8:00 pm | Dinner |
9:00 pm | Social / Poster Session |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | FREE ENERGY METHODS, STATISTICS, SAMPLING |
9:00 am - 9:15 am | Discussion Leader: Bill Swope (IBM Research, San Jose, USA) |
9:15 am - 9:45 am | Weitao Yang (Duke University, Durham, USA) "Free energy and mechanism of reactions in solution and in enzymes with ab initio QM/MM methods" |
9:45 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 11:00 am | Chris Chipot (CNRS and Université Nancy, France) "Gliding on multidimensional free-energy landscapes using time-dependent biases on collective variables" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:40 am | Philippe Hunenberger (ETH Zürich, Switzerland) "Designing optimal biasing potentials for free-energy calculations in conformational or alchemical spaces of high dimensionalities" |
11:40 am - 11:55 am | Discussion |
11:55 am - 12:20 pm | Edina Rosta (National Institutes of Health, Bethesda, USA) "Catalytic mechanism of ribonuclease H" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 5:30 pm | Poster Session |
5:30 pm - 7:30 pm | INDUSTRIAL APPLICATIONS |
5:30 pm - 5:40 pm | Discussion Leader: Alice Glättli (BASF, Ludwigshafen, Germany) |
5:40 pm - 6:10 pm | Jed Pitera (IBM Research, San Jose, USA) "Simulating nanostructured polymers for industrial applications" |
6:10 pm - 6:20 pm | Discussion |
6:20 pm - 6:50 pm | Jan Schöneboom (BASF, Ludwigshafen, Germany) "Quantum chemical calculations for material design in organic photovoltaics" |
6:50 pm - 7:00 pm | Discussion |
7:00 pm - 7:20 pm | Leonardo De Maria (Novozymes, Bagsvaerd, Denmark) "Using computer simulations and natural diversity to design more efficient biocatalysts" |
7:20 pm - 7:30 pm | Discussion |
7:30 pm - 8:00 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) |
8:00 pm | Dinner |
9:00 pm | Social / Poster Session |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | QUANTUM CHEMISTRY, SPECTROSCOPY, EXCITED STATES |
9:00 am - 9:15 am | Discussion Leader: Christel Marian (University of Düsseldorf, Germany) |
9:15 am - 9:45 am | Todd Martinez (Stanford University, USA) "Quantum chemistry and first principles dynamics of proteins and ligand-protein interactions using graphical processing units" |
9:45 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 11:00 am | Frank Neese (University of Bonn, Germany) "Recent developments and applications in local coupled cluster approaches based on pair natural orbitals" |
11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Andreas Dreuw (University of Frankfurt, Germany) "Excited states of large molecules: a challenge to modern electronic structure theory" |
11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Michael Filatov (University of Groningen, Netherlands) "Understanding the dynamics behind the photoisomerization of light-driven molecular rotary motors" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 5:30 pm | Poster Session |
5:30 pm - 7:30 pm | REACTIONS |
5:30 pm - 5:40 pm | Discussion Leader: Julia Rice (IBM Research, San Jose, USA) |
5:40 pm - 6:10 pm | Karsten Reuter (Technical University Munich, Germany) "Towards a first-principles chemical engineering" |
6:10 pm - 6:20 pm | Discussion |
6:20 pm - 6:50 pm | Adrian Mulholland (University of Bristol, UK) "Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology" |
6:50 pm - 7:00 pm | Discussion |
7:00 pm - 7:20 pm | David Smith (Rudjer Boskovic Institute, Zagreb, Croatia) "Insights into the mechanism of glyerol dehydratase through QM/MM calculations" |
7:20 pm - 7:30 pm | Discussion |
8:00 pm | Dinner |
9:00 pm | Social / Poster Session |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |