3D – PUZZLE : An integrative method for computational modeling of large multimolecular complexes

Modeling large multi-molecular assemblies at atomic resolution is a key task in elucidating cell function.   Since for most assemblies there is no single experimental method, that can deliver atomic resolution structures of such large molecules, hybrid methods, which integrate data from various experimental modalities, are being developed for this task. We have developed an integrative method, which combines atomic resolution models of individual assembly components with an intermediate resolution electron microscopy map of the full assembly.  It can also naturally accommodate available chemical cross link (Xlink) data.

From a purely geometric viewpoint, this task can be viewed as an assembly of a three dimensional large multiple piece puzzle, where we have relatively accurate models of the individual subcomponents, and a rough, low resolution scan of the full puzzle volume.

This is joint work with my M.Sc. students Dan Cohen and Naama Amir.