Multiple atomic structure may be simultaneous docked inside a cryo-EM map using our molecular modeling and visualization software Sculptor. Based on a genetic algorithm, our method MOSAEC, was enhanced with tabu-search and parallel computing strategies  and was implemented as described in the flowchart below:

Details regarding this implementation can be found in the article Rusu and Birmanns, JSB, Vol 170, April 2010, Pages 164-171, available here.

MOSAEC Tutorial

In the following we provide a tutorial step by step on how to perform the simultaneous registration in sculptor. A simple scenario is presented here, in which two atomic structures are simultaneously docked inside a simulated cryo-EM map, that was low-passed filtered to a resolution of 10A. First download the following files:

• 1UNA_A.pdb
• 1UNA_B.pdb
• 1UNA_10_3.situs

and load them in Sculptor. (A detailed description on how to load, and change the representation of the files can be found here and here).

Select the atomic structures and the volumetric map (note the orange outline on the file name):

Select the menu item Docking>Simultaneous Docking > Start to start a Ga run:

A dialog box will show with the GA parameters:

set up the parameters. Typically  the resolution, the number of iterations, population size need to be ajusted to reflect the problem. The basic setting can be set up from :

But more advanced settings are also available in the 'advance settings tab'

Launch the run by pushing the Execute button:

As the GA is running the status bar displays the current generation and the time required to evaluate one generation:

MOSAEC may be stopped at any moment by pushing the 'Docking>Simultaneoous Docking>Stop' Button:

See the tutorial video:

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