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Workshop ProgramWednesday 02.05.2007| 07:40 | Pick up at hotels in Jülich (see bus schedule) | | 08:00-09:00 | Registration | | 09:00-09:20 | Welcome by Prof. Dr. A. Bachem (CEO, FZ Jülich) | | 09:20-09:30 | Introductory Remarks (Prof. U.H.E. Hansmann, NIC-CBB) |
Morning Session (Chair: Ulrich H.E. Hansmann) | | 09:30-10:15 | Harold Scheraga (Cornell University, Ithaca, USA):
Evolution of Protein Simulation | | 10:15-11:00 | Robert B. Russell (EMBL, Heidelberg, Germany):
Pushing details into the interactome | | 11:00-11:30 | Coffee break | | 11:30-12:15 | Koichi Takahashi (tMSI, Berkeley, USA):
The E-Cell Project and Challenges in Computational Systems Biology | | 12:30-14:00 | Lunch |
Afternoon Session (Chair: Jan H. Meinke) | | 14:00-14:45 | Adrian Roitberg (University of Florida, Gainesville, USA):
Mixed Quantum Mechanics/Classical Mechanics methods for the study of enzymatic reactions | | 14:45-15:30 | Marek Cieplak (Polish Academy of Sciences, Warsaw, Poland):
Stretching to understand proteins | | 15:30-16:00 | Coffee break | | 16:00-16:30 | Bernd Berg (FSU, Tallahassee, USA):
Residual Entropy of Ice I from Multicanonical Simulations | | 16:30-17:00 | Abhinav Verma (FZK, Karlsruhe, Germany):
All-atom protein folding and structure prediction in a transferable universal free-energy force-field. | | 17:00-17:30 | Walter Nadler (MTU, Houghton, USA):
Channel Transport & Molecular Motors
without Brownian Ratchets | | 17:30-18:00 | Inta Liepina (Latvian Institute of Organic Synthesis, Riga, Latvia):
Multiple beta-sheet molecular dynamics of two Abl-SH3 domain peptides | | 18:00 | Welcome Reception and Poster Session | | 20:00 | Open Discussion: Supercomputing and the Physics of Cells | | 20:00/21:30 | Bus to hotels in Jülich (see bus schedule) |
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Thursday 03.05.2007| 08:10 | Pickup at hotels in Jülich (see bus schedule) |
Morning Session (Chair: Olav Zimmermann) | | 09:00-09:45 | Jeffrey Skolnick (Georgia Institute of Technology, Atlanta, USA):
Prediction of Protein Structure, Function and Druggability on a Proteomic Scale | | 09:45-10:30 | Christodoulos Floudas (Princeton University, Princeton, USA):
Advances In De Novo Protein Design | | 10:30-11:00 | Coffee break | | 11:00-11:30 | Mai Suan Li (Polish Academy of Sciences, Warsaw, Poland):
Mechanism of fibril formation of short peptides | | 11:30-12:00 | Velia Minicozzi (University of Rome "Tor Vergata", Rome, Italy):
The role of metals in misfolding and aggregation processes X-ray spectroscopy and numerical simulations | | 12:00-12:30 | Wolfhard Janke (University of Leipzig, Leipzig, Germany):
Microcanonical Analyses of Peptide Aggregation Processes | | 12:30-14:00 | Lunch |
Afternoon Session (Chair: Tatjana Eitrich) | | 14:00-14:45 | Rebecca Wade (EML, Heidelberg, Germany):
Bridging from molecular simulation to biochemical networks | | 14:45-15:30 | Adam Liwo (University of Gdansk, Gdansk, Poland):
Mesoscopic dynamics with the UNRES force field – a tool for studying the kinetics and thermodynamics of protein folding | | 15:30-16:00 | Coffee break | | 16:00-16:30 | Peter Virnau (Johannes Gutenberg-Universität, Mainz, Germany):
Knots in Proteins, DNA and Polymers: Statistics, Function and Evolution | | 16:30-17:00 | Siegfried Hoefinger (MTU, Houghton, USA):
Comparing Semi-Empirical versus Classic Charge Assignments in BioMolecules and their Effect on Electrostatic Potentials | | 17:00-17:30 | Klaas Hellingwerf (University of Amsterdam, Amsterdam, NL):
Photosensory proteins as vehicles to bridge computational biophysics
and systems biology to initiate the field of synthetic biology | | 17:30-18:00 | Léo Degrève (Universidade de São Paulo, Ribeirao Preto, Brazil):
A molecular dynamics study of the basic fibroblast growth factor – fibroblast growth factor receptor complex. | | 18:15 | Bus to Castle Obbendorf (Hambach) for dinner | | 18:30 | Dinner in Celebration of 20 Years of NIC (sponsored by IBM)
Commemorative speech by Prof. Dr. Dr. Thomas Lippert, Director of NIC and ZAM | | 22:00 | Bus to hotels in Jülich (see bus schedule) |
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Friday 04.05.2007| 8:10 | Pickup at hotels in Jülich (see bus schedule) |
Morning Session (Chair: Sandipan Mohanty) | | 09:00-09:45 | Dave Thirumalai (University of Maryland, College Park, USA):
Measuring Energy Landscape Parameters of Biomolecules and their complexes | | 09:45-10:30 | Bogdan Lesyng (Warsaw University, Warsaw, Poland):
Causality and Correlation Analyses of Molecular Dynamics Simulation Data | | 10:30-11:00 | Coffee break | | 11:00-11:30 | Nikolay Korolev (Nanyang Technological University, Singapore, Singapore):
DNA packaging and electrostatic interactions | | 11:30-12:00 | Georgios Papadopoulos (University of Thessaly, Larisa, Hellas):
The zinc-finger motif of T.thermophilus ribosomal protein S14 and the functionality of E.coli ribosome | | 12:00-12:30 | Giovanni La Penna (National research council, Florence, Italy):
Anisotropic internucleosome interactions and geometrical constraints favour the two-start helical structure of chromatin | | 12:30-13:30 | Lunch |
Afternoon Session (Chair: Ulrich H. E. Hansmann) | | 13:30-14:15 | Jose Onuchic (UCSD, La Jolla, USA):
Mechanisms of Protein Assembly and Folding: Lessons from Minimalist Models | | 14:15-15:00 | Jörg Langowski (Deutsches Krebsforschungszentrum, Heidelberg, Germany):
Chromatin dynamics in silicio | | 15:00-15:05 | Concluding Remarks (Prof. Ulrich H. E. Hansmann, NIC-CBB) | | afterwards | Bus to Cologne
Social Event: guided tour Cologne cathedral and treasure chamber,
visit of a traditional brewhouse | | 21:30 | Bus to Jülich (see bus schedule) |
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Life Science
Martina Kamps
