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Simultaneous determination of protein structure and dynamicsby: Kresten Lindorff-Larsen, Robert B Best, Mark A Depristo, Christopher M Dobson, Michele Vendruscolo
Nature, Vol. 433, No. 7022. (13 January 2005), pp. 128-132.
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Notes for this articleThis paper applies MD with a modified potential to obtain an ensemble of structures. Interestingly, the ensemble average of quantities such as RDCs or scalar couplings compares better with experiment than any of the quantities computed separately.
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