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Dr. Paul Guerry, Dr. Luca Mollica and Dr. Martin Blackledge Mapping Protein Conformational Energy Landscapes Using NMR and Molecular Simulation ChemPhysChem 14

Article first published online: 23 MAY 2013 | DOI: 10.1002/cphc.201300377

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A star is born: We present recent advances in the combination of NMR with state of the art molecular simulation that allows a detailed mapping of the protein conformational energy landscape. A novel combination of RDCs with accelerated molecular dynamics provides robust determination of ensemble representations of the underlying Boltzmann ensemble present in solution.

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