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SUMMARY:Computational Molecular Design: Mathematical Theory\, High Perform
 ance Computing\, In Vivo Experiments
DTSTART:20160525T170000
DTEND:20160525T180000
DTSTAMP:20260411T071850Z
UID:a88a592a8402d5638ce55215b51f3469ce651b6e4d414e989c24d9ca
CATEGORIES:Miscellaneous
DESCRIPTION:Prof. Christof Schütte\nMolecular dynamics and related comput
 ational methods enable the description of biological systems with all-atom
  detail. However\, these approaches are limited 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 Modelling\, 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 math
 ematical theory and its algorithmic realization will be explained\, next w
 e will discuss the question of how to apply it to understanding ligand-rec
 eptor binding\, and last we will ask whether this may help in designing li
 gands with prescribed function.\nAll of this will be illustrated by tellin
 g the story of the design process of a pain relief drug without concealing
  the potential pitfalls and obstacles.
LOCATION:CM 1 1 https://plan.epfl.ch/?room==CM%201%201
STATUS:CONFIRMED
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