Free-energy calculations highlight differences in accuracy between X-ray and NMR structures and add value to protein structure prediction.

Abstract

BACKGROUND While X-ray crystallography structures of proteins are considerably more reliable than those from NMR spectroscopy, it has been difficult to assess the inherent accuracy of NMR structures, particularly the side chains. RESULTS For 15 small single-domain proteins, we used a molecular mechanics-/dynamics-based free-energy approach to investigate… (More)

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Cite this paper

@article{Lee2001FreeenergyCH, title={Free-energy calculations highlight differences in accuracy between X-ray and NMR structures and add value to protein structure prediction.}, author={Minyong R. Lee and Peter A. Kollman}, journal={Structure}, year={2001}, volume={9 10}, pages={905-16} }