Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments.

ABSTRACT: There is a gap between kinetic experiment and simulation in their views of the dynamics of complex biomolecular systems. Whereas experiments typically reveal only a few readily discernible exponential relaxations, simulations often indicate complex multistate behavior. Here, a theoretical framework is presented that reconciles these two approaches. The central concept is "dynamical fingerprints" which contain peaks at the time scales of the dynamical processes involved with amplitudes determined by the experimental observable. Fingerprints can be generated from both experimental and simulation data, and their comparison by matching peaks permits assignment of structural changes present in the simulation to experimentally observed relaxation processes. The approach is applied here to a test

SUBMITTER: Noe F 

PROVIDER: S-EPMC3064371 | biostudies-literature | 2011 Mar

REPOSITORIES: biostudies-literature