We have located links that may give you full text access.
Validation of protein structure models using network similarity score.
Proteins 2017 September
Accurate structural validation of proteins is of extreme importance in studies like protein structure prediction, analysis of molecular dynamic simulation trajectories and finding subtle changes in very similar structures. The benchmarks for today's structure validation are scoring methods like global distance test-total structure (GDT-TS), TM-score and root mean square deviations (RMSD). However, there is a lack of methods that look at both the protein backbone and side-chain structures at the global connectivity level and provide information about the differences in connectivity. To address this gap, a graph spectral based method (NSS-network similarity score) which has been recently developed to rigorously compare networks in diverse fields, is adopted to compare protein structures both at the backbone and at the side-chain noncovalent connectivity levels. In this study, we validate the performance of NSS by investigating protein structures from X-ray structures, modeling (including CASP models), and molecular dynamics simulations. Further, we systematically identify the local and the global regions of the structures contributing to the difference in NSS, through the components of the score, a feature unique to this spectral based scoring scheme. It is demonstrated that the method can quantify subtle differences in connectivity compared to a reference protein structure and can form a robust basis for protein structure comparison. Additionally, we have also introduced a network-based method to analyze fluctuations in side chain interactions (edge-weights) in an ensemble of structures, which can be an useful tool for the analysis of MD trajectories.
Full text links
Related Resources
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app