A structure-based simulation approach for electron paramagnetic resonance spectra using molecular and stochastic dynamics simulations.

ABSTRACT: Electron paramagnetic resonance (EPR) spectroscopy using site-directed spin-labeling is an appropriate technique to analyze the structure and dynamics of flexible protein regions as well as protein-protein interactions under native conditions. The analysis of a set of protein mutants with consecutive spin-label positions leads to the identification of secondary and tertiary structure elements. In the first place, continuous-wave EPR spectra reflect the motional freedom of the spin-label specifically linked to a desired site within the protein. EPR spectra calculations based on molecular dynamics (MD) and stochastic dynamics simulations facilitate verification or refinement of predicted computer-aided models of local protein conformations. The presented spectra simulation algorithm implies

SUBMITTER: Beier C 

PROVIDER: S-EPMC1562395 | biostudies-literature | 2006 Oct

REPOSITORIES: biostudies-literature