van Gunsteren, Wilfred F.;
Allison, Jane R.;
Daura, Xavier;
Dolenc, Jožica;
Hansen, Niels;
Mark, Alan E.;
Oostenbrink, Chris;
Rusu, Victor H.;
Smith, Lorna J.
Deriving Structural Information from Experimentally Measured Data on Biomolecules
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Medientyp:
E-Artikel
Titel:
Deriving Structural Information from Experimentally Measured Data on Biomolecules
Beteiligte:
van Gunsteren, Wilfred F.;
Allison, Jane R.;
Daura, Xavier;
Dolenc, Jožica;
Hansen, Niels;
Mark, Alan E.;
Oostenbrink, Chris;
Rusu, Victor H.;
Smith, Lorna J.
Erschienen:
Wiley, 2016
Erschienen in:Angewandte Chemie International Edition
Beschreibung:
<jats:title>Abstract</jats:title><jats:p>During the past half century, the number and accuracy of experimental techniques that can deliver values of observables for biomolecular systems have been steadily increasing. The conversion of a measured value Q<jats:sup>exp</jats:sup> of an observable quantity Q into structural information is, however, a task beset with theoretical and practical problems: 1) insufficient or inaccurate values of Q<jats:sup>exp</jats:sup>, 2) inaccuracies in the function <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/anie201601828-math-0001.png" xlink:title="urn:x-wiley:14337851:media:anie201601828:anie201601828-math-0001" />
used to relate the quantity Q to structure <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/anie201601828-math-0002.png" xlink:title="urn:x-wiley:14337851:media:anie201601828:anie201601828-math-0002" />
, 3) how to account for the averaging inherent in the measurement of Q<jats:sup>exp</jats:sup>, 4) how to handle the possible multiple‐valuedness of the inverse <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/anie201601828-math-0003.png" xlink:title="urn:x-wiley:14337851:media:anie201601828:anie201601828-math-0003" />
of the function <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/anie201601828-math-0004.png" xlink:title="urn:x-wiley:14337851:media:anie201601828:anie201601828-math-0004" />
, to mention a few. These apply to a variety of observable quantities Q and measurement techniques such as X‐ray and neutron diffraction, small‐angle and wide‐angle X‐ray scattering, free‐electron laser imaging, cryo‐electron microscopy, nuclear magnetic resonance, electron paramagnetic resonance, infrared and Raman spectroscopy, circular dichroism, Förster resonance energy transfer, atomic force microscopy and ion‐mobility mass spectrometry. The process of deriving structural information from measured data is reviewed with an eye to non‐experts and newcomers in the field using examples from the literature of the effect of the various choices and approximations involved in the process. A list of choices to be avoided is provided.</jats:p>