View Single Post
  #1  
Unread 04-17-2014, 12:03 PM
nmrlearner's Avatar
nmrlearner nmrlearner is offline
Senior Member
 
Join Date: Jan 2005
Posts: 23,135
Points: 193,617, Level: 100
Points: 193,617, Level: 100 Points: 193,617, Level: 100 Points: 193,617, Level: 100
Level up: 0%, 0 Points needed
Level up: 0% Level up: 0% Level up: 0%
Activity: 50.7%
Activity: 50.7% Activity: 50.7% Activity: 50.7%
Last Achievements
Award-Showcase
NMR Credits: 0
NMR Points: 0
Downloads: 0
Uploads: 0
Default CABS-flex predictions of protein flexibility compared with NMR ensembles.

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

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

Bioinformatics. 2014 Apr 15;

Authors: Jamroz M, Kolinski A, Kmiecik S

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 useful and complementary to MD in predicting of protein regions that undergo conformational changes and the extent of such changes.
AVAILABILITY: The CABS-flex is freely available to all users at http://biocomp.chem.uw.edu.pl/CABSflex.
CONTACT: sekmi@chem.uw.edu.pl SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.


PMID: 24735558 [PubMed - as supplied by publisher]



More...
Reply With Quote


Did you find this post helpful? Yes | No