Using surface envelopes to constrain molecular modeling.

ABSTRACT: Molecular density information (as measured by electron microscopic reconstructions or crystallographic density maps) can be a powerful source of information for molecular modeling. Molecular density constrains models by specifying where atoms should and should not be. Low-resolution density information can often be obtained relatively quickly, and there is a need for methods that use it effectively. We have previously described a method for scoring molecular models with surface envelopes to discriminate between plausible and implausible fits. We showed that we could successfully filter out models with the wrong shape based on this discrimination power. Ideally, however, surface information should be used during the modeling process to constrain the conformations that are sampled. In this p

SUBMITTER: Dugan JM 

PROVIDER: S-EPMC2206696 | biostudies-literature | 2007 Jul

REPOSITORIES: biostudies-literature