Plenary Lecture

Conquering the time scale problem in biophysics and materials science

Professor Wolfgang Wenzel
Research Center Karlsruhe,
Institute for Nanotechnology,
PO Box 3640, D-76021 Karlsruhe,
Germany
E-mail: wenzel@int.fzk.de
Web site: http://www.fzk.de/biostruct

Abstract: Driven by ever more powerful computational resources, simulation methods have become increasingly important to compliment experimental investigations in many scientific disciplines. Increasingly such methods are not only used to understand biological or physical phenomena, but to predict the outcome of experiments not yet performed or to the design biological effectors or nano materials with specific properties. Unfortunately structure formation in biological systems, as well as in many other areas of the nano science, occurs on time scales that are billions of times longer than the individual time step of present-day optimistic simulation methods.
Here I will discuss an alternate approach, based on the development of atomistic free-energy forcefields, which can circumvent this "time-scale gap" for many scientific applications. I will present recent results of large-scale simulations for biomolecular structure formation (protein folding and protein structure prediction), drug-design and nano-material simulations with this approach. Perspectives of this approach for world-wide distributed computing and further scientific applications will be discussed.
 

Brief Biography of the Speaker:

Wolfgang Wenzel studied physics at the University Bochum starting in 1983. As a Fulbright fellow he moved to Ohio State University (Columbus, Ohio, USA) in 1985 where he graduated 1989 with a Ph.D. in physics. He stayed as a postdoctoral fellow in the laboratory of Prof. Ken Wilson until his return to Germany in 1992, where he joined the department of physics of Dortmund University. In 2001 he became a group leader for computational nanophysics at the newly founded Institute for Nanotechnology at the Research Center Karlsruhe, one of Germany's national laboratories.

Together with his group he works on the development of predictive simulation methods to accurately describe slow processes in various scientific fields: these include the POEM (protein optimization with energy methods) for biomolecular structure simulation, including protein folding, docking and structure prediction; the FlexScreen high-throughput in-silico screening approach for drug development and efficient simulation techniques for the description of nano-materials (http://www.fzk.de/biostruct).