Global rigid body modeling of macromolecular complexes against small-angle scattering data.

ABSTRACT: New methods to automatically build models of macromolecular complexes from high-resolution structures or homology models of their subunits or domains against x-ray or neutron small-angle scattering data are presented. Depending on the complexity of the object, different approaches are employed for the global search of the optimum configuration of subunits fitting the experimental data. An exhaustive grid search is used for hetero- and homodimeric particles and for symmetric oligomers formed by identical subunits. For the assemblies or multidomain proteins containing more then one subunit/domain per asymmetric unit, heuristic algorithms based on simulated annealing are used. Fast computational algorithms based on spherical harmonics representation of scattering amplitudes are employed. The

SUBMITTER: Petoukhov MV 

PROVIDER: S-EPMC1366608 | biostudies-literature | 2005 Aug

REPOSITORIES: biostudies-literature