Coarse-Graining of Volumes for Modeling of Structure and Dynamics in Electron Microscopy: Algorithm to Automatically Control Acc

—Coarse-graining (or granularization) of structures from transmission electron microscopy (EM volumes) has been shown to be useful for a variety of structural analysis applications. Several methods perform coarse-graining of EM volumes using hard spheres or 3D Gaussian functions but they do not allow controlling automatically the volume approximation accuracy. To tackle this problem, we recently developed such a method. It is currently used by 3DEM Loupe web server and HEMNMA software to study macromolecular dynamics based on coarse-grained representations of EM volumes. In this paper, we give a detailed description of the implemented algorithm and fully analyze its performance, which was out of scope of our previous papers. The performance is analyzed in a controlled environment, in the context of studying structure and dynamics of macromolecular complexes. We show that this technique allows computing structures that are similar to atomic structures, by analyzing intermediate-resolu...

• Type: Journal
• Year: 2016
• Where: JSTSP
• Authors: Slavica Jonic, Carlos Oscar Sánchez Sorzano
• Keywords: JSTSP 2016