Hi everybody,
We have a slot for the group to meet with today's Theochem speaker Prof. Uli
Hansmann from 11:00 to 11:30 in the common area next to Alan's office.
Please come by so that we don't hear crickets...
Best
Johannes
Probing proteins with computer simulations
Ulrich H.E. Hansmann Department of Physics, Michigan Technological
University, Houghton, MI 49931-1295, USA
http://www.phy.mtu.edu/biophys/
Abstract
Rational drug design or the pathology of amyloid diseases are only two
problems whose solution requires a detailed knowledge of the relation
between chemical composition and structure/function of proteins. Despite
decades of research, both experimental and computational, this relationship
is still only partially understood. There is a need for developing reliable
computational tools that allow one to understand folding and interaction of
proteins from the physical interactions between the atoms within a protein,
and between the protein and the surrounding environment. Complementing
experiments such tools can enable new insight into the molecular machinery
of cells. Unfortunately, the complex form of the forces within and between
proteins leads to a rough energy landscape with a large number of local
minima acting as traps. The resulting difficulties in sampling the energy
landscape increase exponentially with the size of the system. Remarkable
progress has been made over the last decade in overcoming this
sampling-problem. Examples are generalized-ensemble and replica exchange
techniques developed by us and others. However, these methods and algorithms
need to be advanced further to allow detailed description of fundamental
processes of protein folding, aggregation and interaction in a cell. I will
describe our recent progress and discuss some applications.
Professor Hansmann received his MA in Philosophy, "Diplom" (equivalent to a
MS) and PhD in Physics from the Freie Universitaet Berlin at Berlin,
Germany. Presently he is Professor in the Department of Physics at Michigan
Technological University, Houghton, MI. From 2005-2007 he held an additional
appointment as head of the "Computational Biology and Biophysics" group in
the John von Neumann Institute for Computing (Germany's premier
supercomputer center). In 2008 Dr. Hansmann was inducted as a Fellow of the
American Physical Society. Dr. Hansmann leads an active research program in
areas of development of global optimization techniques and modeling of
biomolecular and complex systems. His work is supported by both National
Science Foundation and the National Institutes of Health. Since 2006 he
organizes a series of annual workshops "From Computational Biophysics to
Systems Biology".