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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

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Monday, 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
Dynamical View of Energy Coupling Mechanisms in Active Membrane Transporters

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
Construction of structural models and development of classical force fields for the atomistic simulation of protein adhesion on oxidised metal and semiconductor surfaces

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                                                         
Proteins as mechano-chemical recognition switches

 

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