logo-fast uniblau klein.png

IRTG / Soft Matter Science
Stefan-Meier-Str. 21
79104 Freiburg, Germany

+49 761 203 678 34
softmattergraduate[at]uni-freiburg.de


|    Flyer   |   Poster   |


Uni-Logo
You are here: Home Events Prof. Cecelia Clementi "Incorporating Experimental Data into Long Timescales Macromolecular Simulations"

Prof. Cecelia Clementi "Incorporating Experimental Data into Long Timescales Macromolecular Simulations"

— filed under:

Department of Chemistry, Rice University, Houston, TX, USA

What
  • Seminar
When Dec 20, 2017
from 02:15 PM to 03:00 PM
Where Seminarraum A, FMF, Stefan-Meier-Str. 21, Freiburg
Add event to calendar vCal
iCal

Macromolecular systems are composed of a very large number of atomic degrees of freedom. There is strong evidence suggesting that structural changes occurring in large biomolecular systems at long timescale dynamics may be captured by models coarser than atomistic, although a suitable or optimal coarse-graining is a priori unknown. We propose a systematic approach to learn a coarse representation of a macromolecule from microscopic simulation data. In particular, the definition of effective coarse variables is achieved by partitioning the degrees of freedom both in the structural (physical) space and in the conformational space. Additionally, we discuss a modeling framework that allows to design simplified model to accurately reproduce experimental observables. We demonstrate the approach and we show that, when the correct resolution is used, not only do the optimized coarse models match the experimental data accurately, but additional observables not directly targeted during the optimization procedure are also reproduced.

 

invited by Prof. Gerhard Stock & Prof. Günter Reiter

Personal tools