"Determining Protein Folding Pathways using a Quantum-Mechanical Formalism"
Relatore: Dr Pietro Faccioli- UniversitÓ di Trento
24 Ottobre 2006 ore 16.00
|We present a recenlty developed theoretical framework to
determine the protein folding pathways in full atomistic
detail. Our approach is based on the formal analogy between the stochastic Langevin diffusion and the Quantum-
Mechanical evolution in imaginary time. By means of the
path-integral formalism we derive a modified
Hamilton-Jacobi least-action principle which allows to
determine directly the most probable reaction pathways,
without involving time in the calculation.
As a result, the numerical difficulties associated with
the existence of very different time scales in the protein
folding problem are bypassed.
We test our method by studying the conformational changes
of alanine di-peptide in an all-atom model. We determine
the transition state and compute the transition rate.