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Dr. Paul Guerry, Dr. Loïc Salmon, Dr. Luca Mollica, Dr. Jose-Luis Ortega Roldan, Dr. Phineus Markwick, Prof. Nico A. J. van Nuland, Prof. J. Andrew McCammon and Dr. Martin Blackledge Mapping the Population of Protein Conformational Energy Sub-States from NMR Dipolar Couplings Angewandte Chemie International Edition 52

Version of Record online: 1 FEB 2013 | DOI: 10.1002/anie.201209669

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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 (see picture).

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