Simultaneous determination of protein structure and dynamics

Kresten Lindorff-Larsen, Robert B. Best, Mark A. DePristo, Christopher M. Dobson () and Michele Vendruscolo ()
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Kresten Lindorff-Larsen: University of Cambridge
Robert B. Best: University of Cambridge
Mark A. DePristo: University of Cambridge
Christopher M. Dobson: University of Cambridge
Michele Vendruscolo: University of Cambridge

Nature, 2005, vol. 433, issue 7022, 128-132

Abstract: Abstract We present a protocol for the experimental determination of ensembles of protein conformations that represent simultaneously the native structure and its associated dynamics. The procedure combines the strengths of nuclear magnetic resonance spectroscopy—for obtaining experimental information at the atomic level about the structural and dynamical features of proteins—with the ability of molecular dynamics simulations to explore a wide range of protein conformations. We illustrate the method for human ubiquitin in solution and find that there is considerable conformational heterogeneity throughout the protein structure. The interior atoms of the protein are tightly packed in each individual conformation that contributes to the ensemble but their overall behaviour can be described as having a significant degree of liquid-like character. The protocol is completely general and should lead to significant advances in our ability to understand and utilize the structures of native proteins.

Date: 2005
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Citations: View citations in EconPapers (11)

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DOI: 10.1038/nature03199

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