Workshop Program
Monday 19.05.2008
| 07:40 | Pick up at hotels in Jülich |
| 08:00-09:00 | Registration |
| 09:00-09:05 | Welcome by Prof. Dr. A. Bachem (CEO, FZ Jülich) |
| 09:05-09:15 | Introductory Remarks (Ulrich H.E. Hansmann, NIC-CBB) |
Morning Session (Chair: Ulrich H.E. Hansmann) | |
| 09:15-09:45 | Christoph Pospiech (IBM, Dresden, Germany): Scalable Systems for Computational Biology |
| 09:45-10:30 | Volkhard Helms (Saarland University, Saarbruecken, Germany): Computer Simulations of Protein-Protein Association in Water and at Membranes |
| 10:30-11:00 | Coffee break |
| 11:00-11:45 | Ruben Abagyan (The Scripps Research Institute, La Jolla, USA): Induced Fit in Molecular Docking |
| 11:45-12:30 | John Rice (IBM T.J. Watson Research Center, Yorktown Heights, NY, USA): High performance computing in multiscale modeling cardiac contraction: Bridging proteins to cells to whole heart |
| 12:30-14:00 | Lunch |
Afternoon Session (Chair: Jan Meinke) | |
| 14:00-14:45 | Henri Orland (Commissariat à l'Energie Atomique, Gif-sur-Yvette, France): Dominant Pathways in Protein Folding |
| 14:45-15:05 | Alexander Schug (University of California San Diego, San Diego, USA): Mutations as Trapdoors: The Rop-dimer with two Competing Native Conformations |
| 15:05-15:25 | Nikolay Dokholyan (University of North Carolina at Chapel Hill, Chapel Hill, USA): Simplified approaches to complex biological systems |
| 15:25-15:45 | Mai Suan Li (Polish Academy of Sciences, Warsaw, Poland): New Force Replica Exchange Method and Mechanical Unfolding of Proteins |
| 15:45-16:15 | Coffee break |
| 16:15-17:00 | Wei Yang (Florida State University, Tallahassee, FL, USA): Advancing Drug and Protein Binding Affinity Predications via Generalized Ensemble Based Methods |
| 17:00-17:20 | Iris Antes (Max-Planck-Institut fuer Informatik, Saarbruecken, Germany): Protein-ligand docking including protein flexibility – an hierarchical approach |
| 17:20-17:40 | Slawomir Orlowski (Nicolaus Copernicus University, Torun, Poland): Computer Modeling of Small Ligands Diffusion in Drosophila Melanogaster Hemoglobin |
| 17:40-18:00 | Bogdan Lesyng (University of Warsaw, Faculty of Physics, Warsaw, Poland): Protein-ligand Docking with a Two-scale Receptor Dynamics and a QM/MM Interaction Potential |
| 18:00 | Welcome Reception and Poster Session |
| 20:30 | Bus to hotels in Jülich |
Tuesday 20.05.2008
| 08:10 | Pickup at hotels in Jülich |
Morning Session (Chair: Olav Zimmermann) | |
| 09:00-09:45 | Andrzej Kolinski (University of Warsaw, Warsaw, Poland): Multiscale modeling of protein and protein assemblies |
| 09:45-10:05 | Shura Hayryan (Academis Sinica, Taipei, Taiwan (ROC)): Some Aspects of RNA Folding Studied by Lattice Simulations |
| 10:05-10:25 | Kay Hamacher (TU Darmstadt, Darmstadt, Germany): Coarse-Grained Molecular Models for High-Throughput and Multi-Scale Functional Investigations |
| 10:25-11:00 | Coffee break |
| 11:00-11:45 | Ron Elber (University of Texas at Austin, Austin, USA): Atomically detailed simulations of kinetics in molecular biophysics by milestoning |
| 11:45-12:05 | Anton Feenstra (Free University Amsterdam, Amsterdam, The Netherlands): Predicting Protein Interactions from Functional Specificity using Multi-Relief and multi-Harmony |
| 12:05-12:25 | Sebastian Kmiecik (Selvita, Krakow, Poland): Designing an automatic pipeline for protein structure prediction |
| 12:25-12:40 | Group-Photo |
| 12:40-14:00 | Lunch |
Afternoon Session (Chair: Walter Nadler) | |
| 14:00-14:45 | Wilfred F. van Gunsteren (ETH Zürich, Zürich, Switzerland): Computer simulation of biomolecular systems: where do we stand? |
| 14:45-15:05 | Karine Voltz (German Cancer Research Center, Heidelberg, Germany): A coarse-grained model for the nucleosome |
| 15:05-15:25 | Maciej Dlugosz (University of Warsaw, Warsaw, Poland): Interactions of aminoglycosidic antibiotics with the 30S subunit - Brownian dynamics study |
| 15:25-15:45 | Junalyn Navarra-Madsen (TWU, Denton, USA): Coloring the Mu transpososome |
| 15:45-16:15 | Coffee break |
| 16:15-17:00 | Roland Netz (Technical University Munich, Muenchen, Germany): Peptide adhesion and friction: Theoretical approaches |
| 17:00-17:20 | Rainer Boeckmann (Saarland University, Saarbrücken, Germany): Kinetics, Statistics, and Energetics of Lipid Membrane Electroporation Studied by Molecular Dynamics Simulations |
| 17:20-17:40 | Borries Demeler (The University of Texas, Health Science Center at San Antonio, San Antonio, Texas, USA): Modeling Conformational and Molecular Weight Heterogeneity with Analytical Ultracentrifugation Experiments (AUC) |
| 17:40-18:00 | Wolfgang Fischer (National Yang-Ming University, Taipei, Taiwan): Short membrane proteins from viruses: channel-pore dualism? |
| 18:15 | Bus to Castle Obbendorf (Hambach) for dinner |
| 18:30 | Dinner (sponsored by IBM Germany) Greetings by Dr. Sebastian Schmidt, Divisional Director of Research Centre Jülich |
| 22:00 | Bus to hotels in Jülich |
Wednesday 21.05.2008
| 8:10 | Pickup at hotels in Jülich |
Morning Session (Chair: Sandipan Mohanty) | |
| 09:00-09:45 | Michael Feig (Michigan State University, East Lansing, USA): Simulating biomolecules in cellular environments |
| 09:45-10:05 | Giovanni La Penna (National research council, Sesto Fiorentino, Italy): Modelling the free energy of polypeptides in different environments |
| 10:05-10:25 | Joachim Dzubiella (Technical University Munich, Garching, Germany): Insights from atomistic computer simulations of halophilic proteins |
| 10:25-11:00 | Coffee break |
| 11:00-11:45 | Philippe Derreumaux (CNRS and University of Paris 7, Paris, France): Simulating the early steps of amyloid fibril formation and disassembly |
| 11:45-12:05 | Alfonso De Simone (University of Cambridge, Cambridge, United Kingdom): Probing the Prion Hydration by Molecular Dynamics Simulations: from native via misfolded to amyloid conformations |
| 12:05-12:25 | Volker Knecht (Max Planck Institute of Colloids and Interfaces, Potsdam, Germany): Folding and aggregation of model amyloid peptides in explicit solvent and at an interface |
| 12:25-14:00 | Lunch |
Afternoon Session (Chair: Ulrich H. E. Hansmann) | |
| 14:00-14:20 | Horacio Sanchez (Forschungszentrum Karlsruhe, Eggenstein-Leopoldshafen, Germany): High throughput in-silico screening against flexible protein |
| 14:20-14:40 | Michal Wojciechowski (Polish Academy of Sciences, Warsaw, Poland): Effects of confinement on protein folding |
| 14:40-15:25 | Dietmar Schomburg (Technische Universität Braunschweig, Braunschweig, Germany): Bioinformatics, metabolomics, and systems biology |
| 15:25-15:30 | Concluding Remarks (Ulrich H. E. Hansmann, NIC-CBB) |
| afterwards | Bus to Cologne Social Event: Visit of a Traditional Brewhouse (drinks and food on one’s own expense) |
| 21:00 | Bus to Jülich |
last change 10. February 2012 |
Martina Kamps | Print