Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy: the integrated MD-NMR method

MOCCI, FRANCESCA;LAAKSONEN, AATTO ILMARI

2015-01-01

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Abstract

NMR spectroscopy and MD simulations are highly complementary techniques to study molecular structures, interactions and dynamics. MD simulations are currently reaching the millisecond timescales covering a great variety of dynamical processes. Faster computers and new efficient sampling techniques allow calculations of NMR averages for a more reliable comparison with experiment, while new generations of force fields give better and better agreement between simulated and measured quantities. We review in this Chapter studies where close combination of these two techniques is the method itself to obtain the results and draw conclusions on the dynamics of bio, organic and inorganic systems.