Computer modeling of nitroxide spin labels on proteins.

ABSTRACT: Electron paramagnetic resonance using site-directed spin labeling can be used as an approach for determination of protein structures that are difficult to solve by other methods. One important aspect of this approach is the measurement of interlabel distances using the double electron-electron resonance (DEER) method. Interpretation of experimental data could be facilitated by a computational approach to calculation of interlabel distances. We describe an algorithm, PRONOX, for rapid computation of interlabel distances based on calculation of spin label conformer distributions at any site of a protein. The program incorporates features of the label distribution established experimentally, including weighting of favorable conformers of the label. Distances calculated by PRONOX were compared

SUBMITTER: Hatmal MM 

PROVIDER: S-EPMC3422567 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature