Molecular dynamics: A general method for the statistical mechanical description of conformational energy landscapes of proteins in solution is proposed. This method combines NMR residual dipolar couplings (RDCs), sampling of conformational space using accelerated molecular dynamics simulation, and ensemble selection using model-free ensemble interpretation of RDCs.
Mapping the population of protein conformational energy sub-states from NMR dipolar couplings / P. Guerry, L. Salmon, L. Mollica, J.-. Ortega Roldan, P. Markwick, N.A.J. Van Nuland, J.A. Mccammon, M. Blackledge. - In: ANGEWANDTE CHEMIE. INTERNATIONAL EDITION. - ISSN 1433-7851. - 52:11(2013 Mar), pp. 3181-3185. [10.1002/anie.201209669]
Mapping the population of protein conformational energy sub-states from NMR dipolar couplings
L. Mollica;
2013
Abstract
Molecular dynamics: A general method for the statistical mechanical description of conformational energy landscapes of proteins in solution is proposed. This method combines NMR residual dipolar couplings (RDCs), sampling of conformational space using accelerated molecular dynamics simulation, and ensemble selection using model-free ensemble interpretation of RDCs.
| File | Dimensione | Formato | |
|---|---|---|---|
|
Angew Chem Int Ed - 2013 - Guerry - Mapping the Population of Protein Conformational Energy Sub‐States from NMR Dipolar.pdf
accesso riservato
Tipologia:
Publisher's version/PDF
Dimensione
2.2 MB
Formato
Adobe PDF
|
2.2 MB | Adobe PDF | Visualizza/Apri Richiedi una copia |
Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
