SEMINAR @ SISSA, SBP, dr. F. Pietrucci - May 29, at 11.00 hrs.

[Barbara Corzani]

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STATISTICAL AND BIOLOGICAL PHYSICS SEMINAR
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Dott. Fabio Pietrucci

(CECAM – EPFL Lausanne)

 

Title:

" Exploring complex transformation pathways in high-dimensional free energy landscapes” 

 

Tue May 29, 2012 @ 11.00 a.m.

 

SISSA – first floor – room 132
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Abstract:

Many important physico-chemical processes "live" in a high-dimensional  free energy landscape, which makes difficult their study by computer simulations.

I will present some recently-developed methodologies which tackle this challenge: 1) Social PeRmutation INvarianT (SPRINT) topological coordinates, which in combination with ab-initio metadynamics allowed to discover the mechanism of the experimentally-observed transformation of a graphene flake into fullerene, and 2) conformational cluster models of protein dynamics built from all-atom bias-exchange simulations, applied to the early unfolding events of protein SH3 (compared with conventional replica exchange and with experiments) and to the full folding pathway of the WW domain.