Rapid Characterization of Allosteric Networks with Ensemble Normal Mode Analysis.

ABSTRACT: Allosteric regulation is a primary means of controlling protein function. By definition, allostery involves the propagation of structural dynamic changes between distal protein sites that yields a functional change. Gaining improved knowledge of these fundamental mechanisms is important for understanding many biomolecular processes and for guiding protein engineering and drug design efforts. In this work we compare and contrast a range of normal mode analysis (NMA) approaches together with network analysis for the prediction of structural dynamics and allosteric sites. Application to heterotrimeric G proteins, hemoglobin, and caspase 7 indicates that atomistic elastic network models provide improved predictions of experimental allosteric mutation sites. Results for G proteins also display

SUBMITTER: Yao XQ 

PROVIDER: S-EPMC5553620 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature