Detection of unrealistic molecular environments in protein structures based on expected electron densities.

ABSTRACT: Understanding the relationship between protein structure and biological function is a central theme in structural biology. Advances are severely hampered by errors in experimentally determined protein structures. Detection and correction of such errors is therefore of utmost importance. Electron densities in molecular structures obey certain rules which depend on the molecular environment. Here we present and discuss a new approach that relates electron densities computed from a structural model to densities expected from prior observations on identical or closely related molecular environments. Strong deviations of computed from expected densities reveal unrealistic molecular structures. Most importantly, structure analysis and error detection are independent of experimental data and henc

SUBMITTER: Ginzinger SW 

PROVIDER: S-EPMC2859164 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature