University of Bremen and Jacobs University Bremen, June 15 26, A: Simulation of biological systems and their functionalization

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1 Program of the International 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 Monday, June 15 th 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 16:00-17:30 Bert de Groot, MPI for Biophysical Chemistry Goettingen Permeation mechanisms across membranes: ion and water channels 19:00 Welcome Eve, University Club Tuesday, June 16 th Chair: Ulrich Kleinekathoefer 08:30-10:00 Marcus Elstner, University of Karlsruhe Introduction to mixed quantum/classical methods, proton transfer, electron transfer in DNA 10:30 12:00 Bert de Groot, MPI for Biophysical Chemistry Goettingen Conformational transitions in enzyme catalysis and molecular recognition 14:00 15:30 Gerhard Stock, University of Frankfurt Biomolecular dynamics, energy flow and their time-resolved spectroscopy: Quantum and classical approaches 1

2 16:00-17:30 Ulrich Kleinekathoefer, Jacobs University Bremen Practical Work 1: Multiscale simulations of biomolecular structures Wednesday, June 17 th Chair: Marcus Elstner 08:30 10:00 Gerhard Stock, University of Frankfurt Biomolecular dynamics, energy flow and their time-resolved spectroscopy: Quantum and classical approaches 10:30 12:00 Volkhard Helms, University of Saarbruecken Q-HOP molecular dynamics of dynamic proton equilibria in and around biomolecules 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 16:00-17:30 Thomas Heine, Jacobs University Bremen Various roles of quantum mechanics in multi-scale simulations 19:00 Posters Thursday, June 18 th Chair: Thomas Heine 08:30 10:00 Volkhard Helms, University of Saarbruecken Brownian and Molecular Dynamics of Solvent Mediated Protein Interactions 10:30 12:00 Giovanni Cuniberti, Dresden University of Technology Charge migration in DNA based nanodevices 14:00 17:30 Excursion, Airbus (Pick up: Main Gate, Jacobs University) 18:00 Barbecue 2

3 B: Interaction of biosystems with materials Friday, June 19 th Chair: Ulrich Kleinekathoefer 08:30 10:00 Wolf Gero Schmidt, University of Paderborn Long-range recognition and self-assembly of surface-adsorbed molecules from first-principles theory 10:30 12:00 Giovanni Cuniberti, Dresden University of Technology Charge migration in DNA based nanodevices 14:00 15:30 Thomas Frauenheim, University of Bremen An approximate DFT-method for applications in computational nanoscience & hybrid materials research 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 Saturday, June 20 th 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 21 st 11:00 Excursion, Bremen sightseeing (Pick up: Main Gate, Jacobs University) 11:45 Habour round trip by boat 13:15 Lunch DELANO, downtown 15:00 Guided city-tour: Old Town of Bremen 3

4 Monday, June 22 nd Chair: Thomas Frauenheim 08:30 10:00 Kurosch Rezwan, University of Bremen Microstructuring and biofunctionalisation of inorganic nonmetallic surfaces 10:30 12:00 Emad Tajkhorshid, University of Illinois-Urbana Dynamical View of Energy Coupling Mechanisms in Active Membrane Transporters 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 16:00-17:30 Lucio Colombi Ciacchi, University of Bremen Construction of structural models and development of classical force fields for the atomistic simulation of protein adhesion on oxidised metal and semiconductor surfaces 19:00 Posters Tuesday, June 23 rd 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 10:30 12:00 Emad Tajkhorshid, University of Illinois-Urbana Molecular Dynamics Studies of Mechanisms of Permeation, Selectivity and Gating in Membrane Channels 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 16:00 17:30 Lab-excursion: Jacobs University (Ulrich Kleinekathoefer) Pick up: Research III 20:00 Evening lecture, Viola Vogel, ETH Zurich (University Club) After Dinner Catch: bonds that should not exist 4

5 Wednesday, June 24 th Chair: Lucio Colombi Ciacchi 08:30 10:00 Viola Vogel, ETH Zurich Proteins as mechano-chemical recognition switches 10:30 12:00 Nico van der Vegt, Darmstadt University of Technology Solvent-mediated interactions in biological systems 14:00-17:00 Lab-excursion: IFAM-FhG Bremen (Ingo Grunwald) Pick up: Main Gate, Jacobs University Thursday, June 25 th Chair: Nico van der Vegt 08:30 10:00 Lutz Maedler, University of Bremen Design, functionalization and production of nanoparticles, toxicology of small particles 10:30 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 14:00 15:30 Paolo Ruggerone, University of Cagliari Dynamics of antibiotics through membrane channels, efflux pumps, drug-dna interactions 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 5

6 Friday, June 26 th 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. Membranes under a transmembrane potential 10:30 12:00 Ulrich Kleinekathoefer, Jacobs University Bremen Dynamical processes in biomolecular systems: From light-harvesting to ion transport 13:00 Departure 6

Conference in Honour of the. 90th Birthday of Rudolph Marcus. Fundamentals in Chemistry & Applications. 22 to 24 July 2013, Auditorium

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