Identification of metastable states in peptide's dynamics
Journal article, 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
Author
Svitlana Ruzhytska
Chalmers, Energy and Environment
Martin Nilsson Jacobi
Chalmers, Energy and Environment, Physical Resource Theory
C. H. Jensen
University of Cambridge
D. Nerukh
University of Cambridge
Journal of Chemical Physics
0021-9606 (ISSN) 1089-7690 (eISSN)
Vol. 133 16 164102Subject Categories
Physical Sciences
DOI
10.1063/1.3493333