TY - GEN A1 - Keller, Bettina A1 - Prinz, Jan-Hendrik A1 - Noe, Frank T1 - Markov models and dynamical fingerprints: unraveling the complexity of molecular kinetics N2 - Dynamical fingerprints of macromolecules obtained from experiments often seem to indicate two- or three state kinetics while simulations typically reveal a more complex picture. Markov state models of molecular conformational dynamics can be used to predict these dynamical fingerprints and to reconcile experiment with simulation. This is illustrated on two model systems: a one-dimensional energy surface and a four-state model of a protein folding equilibrium. We show that (i) there might be no process which corresponds to our notion of folding, (ii) often the experiment will be insensitive to some of the processes present in the system, (iii) with a suitable combination the observable and initial conditions in a relaxation experiment one can selectively measure specific processes. Furthermore, our method can be used to design experiments such that specific processes appear with large amplitudes. We demonstrate that for a fluorescence quenching experiment of the MR121-G9-W peptide. KW - single-molecule spectroscopy KW - dynamical fingerprints KW - protein folding KW - Markov models KW - molecular dynamics KW - FCS KW - T-jump KW - FRET Y1 - 2012 UR - https://opus4.kobv.de/opus4-matheon/frontdoor/index/index/docId/1098 UR - https://nbn-resolving.org/urn:nbn:de:0296-matheon-10986 ER -