Computer-based screening of functional conformers of proteins.

ABSTRACT: A long-standing goal in biology is to establish the link between function, structure, and dynamics of proteins. Considering that protein function at the molecular level is understood by the ability of proteins to bind to other molecules, the limited structural data of proteins in association with other bio-molecules represents a major hurdle to understanding protein function at the structural level. Recent reports show that protein function can be linked to protein structure and dynamics through network centrality analysis, suggesting that the structures of proteins bound to natural ligands may be inferred computationally. In the present work, a new method is described to discriminate protein conformations relevant to the specific recognition of a ligand. The method relies on a scoring sys

SUBMITTER: Montiel Molina HM 

PROVIDER: S-EPMC2265533 | biostudies-literature | 2008 Feb

REPOSITORIES: biostudies-literature