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IAS Seminar "Generalized-ensemble sampling of protein folding and aggregation"

24 Apr 2015 10:00
24 Apr 2015 11:00
Jülich Supercomputing Centre, Rotunda, building 16.4, room 301
Prof. Ulrich H.E. Hansmann, Department of Chemistry and Biochemistry, University of Oklahoma, Norman, OK, USA
A detailed knowledge of the processes by that proteins fold, self-assemble or aggregate is crucial for an understanding of disease pathways and the working of drugs at the level of cells. As these fundamental processes are difficult to trace in experiments, there is a need for reliable computational tools that complement experiments in studying folding and aggregation of proteins. In this talk, I will describe some of the methods and techniques that are transforming computer simulations into virtual microscopes. As examples on how high performance computing can probe the molecular mechanism of cells I will discuss the folding of proteins that can take more than one structure and the formation of amyloid oligomers and fibrils that are associated with various diseases.
Friday, 24 April 2015, 10:00
Jülich Supercomputing Centre, Rotunda, building 16.4, room 301
Announcement as pdf file:
 Generalized-ensemble sampling of protein folding and aggregation (PDF, 28 kB)

Anyone interested is cordially invited to participate in this seminar.