http://www.cnr.it/ontology/cnr/individuo/prodotto/ID231

Dominant pathways in protein folding (Articolo in rivista)

Type

Label

Anno

Alternative label

Faccioli, P; Sega, M; Pederiva, F; Orland, H (2006)
Dominant pathways in protein folding
in Physical review letters (Print)
(literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

Rivista

Note

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

Univ Trent, Dipartimento Fis, I-38050 Trento, Italy; Ist Nazl Fis Nucl, I-38050 Trento, Italy; ECT Studies Nucl Phys & Related Areas, I-38050 Trento, Italy; Univ Trent, INFM, CNR, DEMOCRITOS Natl Simulat Ctr, I-38050 Trento, Italy; CEA Saclay, Serv Phys Theor, F-91191 Gif Sur Yvette, France (literal)

Titolo

Abstract

We present a method to investigate the kinetics of protein folding and the dynamics underlying the formation of secondary and tertiary structures during the entire reaction. By writing the solution of the Fokker-Planck equation in terms of a path integral, we derive a Hamilton-Jacobi variational principle from which we are able to compute the most probable pathway of folding. The method is applied to the folding of the Villin headpiece subdomain simulated using a Go model. An initial collapsing phase driven by the initial configuration is followed by a rearrangement phase, in which secondary structures are formed and all computed paths display strong similarities. This completely general method does not require the prior knowledge of any reaction coordinate and is an efficient tool to perform simulations of the entire folding process with available computers. (literal)

Prodotto di