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SUMMARY:Computational molecular design: Mathematical theory\, high perform
 ance computing\, in vivo experiments
DTSTART:20160525T170000
DTSTAMP:20260407T102538Z
UID:2ba908f94e7caebc51f48130d7d14f7d25a1368a192a19458fba3baf
CATEGORIES:Conferences - Seminars
DESCRIPTION:Professor Christof Schütte\, Zuse Institute Berlin\nMolecular
  dynamics and related computational methods enable the description of biol
 ogical systems with all-atom detail. However\, these approaches are limite
 d regarding simulation times and system sizes. A systematic way to bridge 
 the micro-macro scale range between molecular dynamics and experiments is 
 to apply coarse-graining (CG) techniques. We will discuss Markov State Mod
 elling\, a CG technique that has attracted a lot of attention in physical 
 chemistry\, biophysics\, and computational biology in recent years.\nFirst
 \, the key ideas of the mathematical theory and its algorithmic realizatio
 n will be explained\, next we will discuss the question of how to apply it
  to understanding ligand-receptor binding\, and last we will ask whether t
 his may help in designing ligands with prescribed function.\nAll of this w
 ill be illustrated by telling the story of the design process of a pain re
 lief drug without concealing the potential pitfalls and obstacles.\nThis l
 ecture is the third of a series organized by CECAM (Centre Européen de Ca
 lcul Atomique et Moléculaire) to highlight recent progress in several are
 as of computational science. Our goal is to enhance the opportunities for 
 scientific exchange offered by CECAM’s stimulating workshop and conferen
 ce program by sharing some of its most exciting topics with the broader EP
 FL community. To further promote interaction and informal exchange the lec
 ture will be followed by a get-together with refreshments.\nBio: Christof 
 Schuette is a professor in the Mathematics and Computer Science Department
  at Freie Universitaet Berlin (FU). He holds a diploma in physics from Pad
 erborn University and a Ph.D in mathematics from FU. Since 2008\, he is th
 e co-chair of the DFG Research Center MATHEON in Berlin and the head of th
 e Biocomputing Group at FU. His research is on modeling\, simulation and o
 ptimization in the life sciences with a special focus on stochastic multis
 cale problems in molecular and systems biology and on information-based me
 dicine. Currently he is the President of Zuse Institute Berlin.
LOCATION:CM 1 1 https://plan.epfl.ch/?room==CM%201%201
STATUS:CONFIRMED
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