Dear All,
Professor Ulrich Hansmann, from the Michigan Technological Institute, is
presenting a theoretical chemistry seminar TODAY (Wednesday, February
16) from 4:00-6:00pm in Room 4-149. Please take note of the new room!
The title of his talk will be "Probing proteins with computer
simulations."
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.
Bio
Professor Hansmann received his MA in Philosophy, "Diplom" (equivalent
to a MS) and PhD in Physics from the Freie Universitt 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."
Thanks!
Lee-Ping Wang
Van Voorhis Group
MIT Department of Chemistry
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