Molecules 2013, 18(9), 10548-10567; doi:10.3390/molecules180910548
Review

Ensemble-Based Interpretations of NMR Structural Data to Describe Protein Internal Dynamics

email and * email
Received: 4 July 2013; in revised form: 9 August 2013 / Accepted: 22 August 2013 / Published: 30 August 2013
(This article belongs to the Special Issue NMR of Proteins and Small Biomolecules)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: NMR spectroscopy is the leading technique to characterize protein internal dynamics at the atomic level and on multiple time scales. However, the structural interpretation of the observables obtained by various measurements is not always straightforward and in many cases dynamics-related parameters are only used to “decorate” static structural models without offering explicit description of conformational heterogeneity. To overcome such limitations, several computational techniques have been developed to generate ensemble-based representations of protein structure and dynamics with the use of NMR-derived data. An important common aspect of the methods is that NMR observables and derived parameters are interpreted as properties of the ensemble instead of individual conformers. The resulting ensembles reflect the experimentally determined internal mobility of proteins at a given time scale and can be used to understand the role of internal motions in biological processes at atomic detail. In this review we provide an overview of the calculation methods currently available and examples of biological insights obtained by the ensemble-based models of the proteins investigated.
Keywords: dynamic structural ensembles; protein NMR spectroscopy; protein mobility; molecular dynamics simulation; ensemble generation
PDF Full-text Download PDF Full-Text [1317 KB, uploaded 18 June 2014 20:10 CEST]

Export to BibTeX |
EndNote


MDPI and ACS Style

F. Ángyán, A.; Gáspári, Z. Ensemble-Based Interpretations of NMR Structural Data to Describe Protein Internal Dynamics. Molecules 2013, 18, 10548-10567.

AMA Style

F. Ángyán A, Gáspári Z. Ensemble-Based Interpretations of NMR Structural Data to Describe Protein Internal Dynamics. Molecules. 2013; 18(9):10548-10567.

Chicago/Turabian Style

F. Ángyán, Annamária; Gáspári, Zoltán. 2013. "Ensemble-Based Interpretations of NMR Structural Data to Describe Protein Internal Dynamics." Molecules 18, no. 9: 10548-10567.

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert