Structure elucidation and visualization of reconstructed 3D maps of macromolecular complexes

摘要

Summary form only is given. Today, hybrid experimental approaches for capturing molecular structures (henceforth, complexes), utilizing cryo-electron microscopy (cryo-EM), electron tomography (ET), X-ray crystallography (X-ray) or nuclear magnetic resonance spectroscopy (NMR), need to be ably complemented with faster and more accurate computational and geometric processing for ultrastructure elucidation at the best level of resolution that is possible. This talk shall describe some of our recent efforts in three dimensional geometric post-processing once a volumetric EM or ET map (henceforth a 3D Map) has been reconstructed, as essential steps towards an enhanced and automated computational structure determination pipeline. In particular we shall address 3D Map filtering, automated structural feature determination including local symmetry detection and boundary segmentation, as well as secondary structure fitting for constructing quasi-atomic protein models. Visualization techniques for interactive exploration of large 3D maps and docked structures shall also be highlighted.