CABS-flex predictions of protein flexibility compared with NMR ensembles.

ABSTRACT:

Motivation

Identification of flexible regions of protein structures is important for understanding of their biological functions. Recently, we have developed a fast approach for predicting protein structure fluctuations from a single protein model: the CABS-flex. CABS-flex was shown to be an efficient alternative to conventional all-atom molecular dynamics (MD). In this work, we evaluate CABS-flex and MD predictions by comparison with protein structural variations within NMR ensembles.

Results

Based on a benchmark set of 140 proteins, we show that the relative fluctuations of protein residues obtained from CABS-flex are well correlated to those of NMR ensembles. On average, this correlation is stronger than that between MD and NMR ensembles. In conclusion, CABS-flex is usefu

SUBMITTER: Jamroz M 

PROVIDER: S-EPMC4103595 | biostudies-literature | 2014 Aug

REPOSITORIES: biostudies-literature