Identification of slow molecular order parameters for Markov model construction

A goal in the kinetic characterization of a macromolecular system is the description of its slow relaxation processes via (i) identification of the structural changes involved in these processes and (ii) estimation of the rates or timescales at which these slow processes occur. Most of the approaches to this task, including Markov models, master-equation models, and kinetic network models, start by discretizing the high-dimensional state space and then characterize relaxation processes in terms of the eigenvectors and eigenvalues of a discrete transition matrix. The practical success of such an approach depends very much on the ability to finely discretize the slow order parameters. How can this task be…

• DF
  Deutsche Forschungsgemeinschaft
• GD
  Generalitat de Catalunya
• M
  Max-Planck-Gesellschaft
• MD
  Ministerio de Ciencia e Innovación

  Award: BIO2011-27450
• AD
  Agència de Gestió d'Ajuts Universitaris i de Recerca