Reorientational contact-weighted elastic network model for the prediction of protein dynamics: comparison with NMR relaxation.

ABSTRACT: A new model for the prediction of protein backbone motions is presented. The model, termed reorientational contact-weighted elastic network model, is based on a multidimensional reorientational harmonic potential of the backbone amide bond vector orientations and it is applied to the interpretation of dynamics parameters obtained from NMR relaxation data. The individual energy terms are weighted as a function of the intervector distances and by the contact strengths of each bond vector with respect to its local environment. Correlated reorientational motional properties of the bond vectors are obtained by means of normal mode analysis. Application to a set of proteins with known three-dimensional structures yields good to excellent agreement between predicted and experimental NMR order par

SUBMITTER: Ming D 

PROVIDER: S-EPMC1440724 | biostudies-literature | 2006 May

REPOSITORIES: biostudies-literature