Identification of metastable states in peptide's dynamics
Artikel i vetenskaplig tidskrift, 2010

A recently developed spectral method for identifying metastable states in Markov chains is used to analyze the conformational dynamics of a four-residue peptide valine-proline-alanine-leucine. We compare our results to empirically defined conformational states and show that the found metastable states correctly reproduce the conformational dynamics of the system.

protein-folding kinetics

hydration

validation

molecular-dynamics

gromos force-field

models

simulations

53a6

Författare

Svitlana Ruzhytska

Chalmers, Energi och miljö

Martin Nilsson Jacobi

Chalmers, Energi och miljö, Fysisk resursteori

C. H. Jensen

University of Cambridge

D. Nerukh

University of Cambridge

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 133 164102

Ämneskategorier

Fysik

DOI

10.1063/1.3493333