title: Hydration-layer models for cryo-EM image simulation.
abstract: To compare cryo-EM images and 3D reconstructions with atomic structures in a quantitative way it is essential to model the electron scattering by solvent (water or ice) that surrounds protein assemblies. The most rigorous method for determining the density of solvating water atoms for this purpose has been to perform molecular-dynamics (MD) simulations of the protein-water system. In this paper we adapt the ideas of bulk-water modeling that are used in the refinement of X-ray crystal structures to the cryo-EM solvent-modeling problem. We present a continuum model for solvent density which matches MD-based results to within sampling errors. However, we also find that the simple binary-mask model of Jiang and Brünger (1994) performs nearly as well as the new model. We conclude that several methods are now available for rapid and accurate modeling of cryo-EM images and maps of solvated proteins.
authors.affiliation: Department of Molecular Biophysics and Biochemistry, Yale University School of Medicine, 333 Cedar St., New Haven, CT 06520, USA.
authors.forename: Zhiguo
authors.initials: Z
authors.lastname: Shang
authors.forename: Fred J
authors.initials: FJ
authors.lastname: Sigworth
mesh_terms: D000465:Algorithms; D000818:Animals; D007611:Aprotinin / Q000737:chemistry; D002417:Cattle; D020285:Cryoelectron Microscopy; D029968:Escherichia coli Proteins / Q000737:chemistry; D006360:Heat-Shock Proteins / Q000737:chemistry; D057927:Hydrophobic and Hydrophilic Interactions; D007091:Image Processing, Computer-Assisted; D056004:Molecular Dynamics Simulation; D009439:Neuraminidase / Q000737:chemistry; D012997:Solvents / Q000737:chemistry*; D014764:Viral Proteins / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D029968:Escherichia coli Proteins; C028715:GroE protein, E coli; D006360:Heat-Shock Proteins; D012997:Solvents; D014764:Viral Proteins; D014867:Water; D007611:Aprotinin; D009439:Neuraminidase