SEMINAR @ SISSA, SBP, Marcello Sega 17 Nov. 2006

[Barbara Corzani]

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STATISTICAL AND BIOLOGICAL PHYSICS SEMINAR
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Dott. Marcello Sega
(FIAS - Frankfurt)

Title:
"Searching for dominant folding pathways by computer simulation"

Fri  17 Nov. 2006  @ 2.30 p.m.

SISSA - Basement floor - room E

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Abstract:

A new framework for the investigation of the mechanisms of protein folding is presented: it will be shown how to recast the Langevin dynamics into a deterministic Hamilton-Jacobi problem, whose solution allows to find the most probable folding path between two given conformations.
In this framework, the problems arising from time scales separation can be bypassed, allowing to search for folding paths by means of computer simulation on actual computers.
The results of the method applied to an atomistic alanine dipeptide model are shown, and compared to actual Langevin dynamics simulations