Program
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Program of the WE Heraeus Summer School
``Quantum and Classical Simulation of Biological Systems and their Interaction with Technical Materials´´
University of Bremen and Jacobs University Bremen, June 15 – 26, 2009
Conference site: “Jacobs University” Building – Research III, Lecture Hall 51
A: Simulation of biological systems and their functionalization
AnzeigenMonday, June 15th Chair: Thomas Frauenheim
10:00 – 13:00 | Arrival and Registration (Research III, Jacobs University Bremen) |
13:45 | Introduction, welcoming, Thomas Frauenheim |
14:00 – 15:30 | Martin Zacharias, Technical University of Munich Simulation of biomolecular association and conformational flexibility, introduction to coarse grained models, flexible docking studies |
15:30 | Coffee |
16:00 – 17:30 | Bert de Groot, MPI for Biophysical Chemistry Goettingen Permeation mechanisms across membranes: ion and water channels |
18:00 | Dinner |
19:00 | Welcome Eve, University Club |
Tuesday, June 16th Chair: Ulrich Kleinekathoefer
08:30 – 10:00 | Marcus Elstner, University of Karlsruhe Introduction to mixed quantum/classical methods, proton transfer, electron transfer in DNA |
10:00 | Coffee |
10:30 – 12:00 | Bert de Groot, MPI for Biophysical Chemistry Goettingen Conformational transitions in enzyme catalysis and molecular recognition |
12:00 | Lunch |
14:00 – 15:30 | Gerhard Stock, University of Frankfurt/Main Biomolecular dynamics, energy flow and their time-resolved spectroscopy:Quantum and classical approaches |
15:30 | Coffee |
16:00 – 17:30 | Ulrich Kleinekathoefer, Jacobs University Bremen Practical Work 1: Multiscale simulations of biomolecular structures and functions |
18:00 | Dinner |
Wednesday, June 17th Chair: Marcus Elstner
08:30 – 10:00 | Gerhard Stock, University of Frankfurt/Main Biomolecular dynamics, energy flow and their time-resolved spectroscopy:Quantum and classical approaches |
10:00 | Coffee |
10:30 – 12:00 | Volkhard Helms, University of Saarbruecken Q-HOP molecular dynamics of dynamic proton equilibria in and around biomolecules |
12:00 | Lunch |
14:00 – 15:30 | Volkhard May, Humboldt University Berlin Excitation energy transfer in supramolecular complexes and photosynthetic antennae: Density matrix approaches versus mixed quantum classical methodologies |
15:30 | Coffee |
16:00 – 17:30 | Thomas Heine, Jacobs University Bremen Various roles of quantum mechanics in multi-scale simulations |
18:00 | Dinner |
19:00 | Posters |
Thursday, June 18th Chair: Thomas Heine
08:30 – 10:00 | Volkhard Helms, University of Saarbruecken Brownian and Molecular Dynamics of Solvent Mediated Protein Interactions |
10:00 | Coffee |
10:30 – 12:00 | Giovanni Cuniberti, Dresden University of Technology Charge migration in DNA based nanodevices |
12:00 | Lunch |
14:00 – 17:30 | Excursion, Airbus (Pick up: Main Gate, Jacobs University) |
18:00 | Barbecue |
B: Interaction of biosystems with materials
Friday, June 19th Chair: Ulrich Kleinekathoefer
08:30 – 10:00 | Thomas Frauenheim, University of Bremen An approximate DFT-method for applications in computational nanoscience & hybrid materials research |
10:00 | Coffee |
10:30 – 12:00 | Giovanni Cuniberti, Dresden University of Technology Charge migration in DNA based nanodevices |
12:00 | Lunch |
14:00 – 15:30 | Wolf Gero Schmidt, University of Paderborn Long-range recognition and self-assembly of surface-adsorbed molecules from first-principles theory |
15:30 | Coffee |
16:00 – 17:30 | Bálint Aradi, University of Bremen/Thomas Heine, Jacobs University Bremen Practical work 2: Density-functional based (DFTB) simulations of molecule surface interactions |
18:00 | Dinner |
Saturday, June 20th
09:30 | Day trip to Bremerhaven (Pick up: Main Gate, Jacobs University) |
10:30 | Arrival in Bremerhaven |
11:00 | Round trip by double-decker bus through the overseas habours and along the ocean-mile |
13:00 | Lunch, restaurant STRANDHALLE |
15:00 | Visit German Emigrant Centre Bremerhaven |
16:30 | Afternoon Coffee – Emigrant Centre |
17:30 | Return to Jacobs University |
19:00 | Dinner |
Sunday, June 21st
11:00 | Excursion, Bremen sightseeing (Pick up: Main Gate, Jacobs University) |
11:45 | Harbour round trip by boat |
13:15 | Lunch – DELANO, downtown |
15:00 | Guided city-tour: Old Town of Bremen |
17:30 | Return to Jacobs University |
18:00 | Dinner |
Monday, June 22nd Chair: Thomas Frauenheim
08:30 – 10:00 | Kurosch Rezwan, University of Bremen Microstructuring and biofunctionalisation of inorganic nonmetallic surfaces |
10:00 | Coffee |
10:30 – 12:00 | Emad Tajkhorshid, University of Illinois-Urbana |
12:00 | Lunch |
14:00 – 15:30 | Roland R. Netz, Technical University of Munich Simulation of peptide adsorption on a hydrophobic surfaces, interplay of solvation, surface and intrapeptide forces |
15:30 | Coffee |
16:00 – 17:30 | Lucio Colombi Ciacchi, University of Bremen |
18:00 | Dinner |
19:00 | Posters |
Tuesday, June 23rd Chair: Lutz Maedler
08:30 – 10:00 | Roland R. Netz, Technical University of Munich Simulation of peptide adsorption on a hydrophobic surfaces, interplay of solvation, surface and intrapeptide forces |
10:00 | Coffee |
10:30 – 12:00 | Emad Tajkhorshid, University of Illinois-Urbana Molecular Dynamics Studies of Mechanisms of Permeation, Selectivity and Gating in Membrane Channels |
12:00 | Lunch |
14:00 – 15:30 | Nico van der Vegt, Darmstadt University of Technology Atomistic and coarse-grained models for hierarchical simulations of materials and materials interfaces |
15:30 | Coffee |
16:00 – 17:30 | Lab-excursion: Jacobs University (Ulrich Kleinekathoefer) Pick up: Research III |
18:00 | Dinner |
20:00 | Evening lecture, Viola Vogel, ETH Zurich (University Club) After Dinner Catch: bonds that should not exist |
Wednesday, June 24th Chair: Lucio Colombi Ciacchi
08:30 – 10:00 | Viola Vogel, ETH Zurich
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10:00 | Coffee |
10:30 – 12:00 | Nico van der Vegt, Darmstadt University of Technology Solvent-mediated interactions in biological systems |
12:00 | Lunch |
14:00 – 17:00 | Lab-excursion: IFAM-FhG Bremen (Ingo Grunwald) Pick up: Main Gate, Jacobs University |
18:00 | Dinner |
Thursday, June 25th Chair: Nico van der Vegt
08:30 – 10:00 | Lutz Maedler, University of Bremen Design, functionalization and production of nanoparticles, toxicology of small particles |
10:00 | Coffee |
10:30 – 12:00 | Ingo Grunwald, Fraunhofer-IFAM Bremen Biomolecular design of surfaces and materials, investigations of the molecular adhesion mechanisms, utilisation of surface interactions in the area of living matter |
12:00 | Lunch |
14:00 – 15:30 | Paolo Ruggerone, University of Cagliari Dynamics of antibiotics through membrane channels, effluc pumps, drug-DNA interactions |
15:30 | Coffee |
16:00 – 17:30 | Mounir Tarek, National Center for Scientific Research (CNRS), Nancy Voltage-Gated Potassium Channels: Insights from Molecular Dynamics Simulations on ionic transport properties within the central hydrophylic pathway. Free energy calculations |
18:00 | Barbecue |
Friday, June 26th Chair: Thomas Frauenheim
08:30 – 10:00 | Mounir Tarek, National Center for Scientific Research (CNRS), Nancy On the activation of Voltage-Gated Potassium Channels: Insights from Molecular Dynamics Simulations. Membrans under a transmembrane potential |
10:00 | Coffee |
10:30 – 12:00 | Ulrich Kleinekathoefer, Jacobs University Bremen Dynamical processes in biomolecular systems: From light-harvesting to ion transport |
12:00 | Lunch |
13:00 | Departure |
