dc.contributor.author |
van Gunsteren, Wilfred F |
|
dc.contributor.author |
Allison, Jane R |
|
dc.contributor.author |
Daura, Xavier |
|
dc.contributor.author |
Dolenc, Jožica |
|
dc.contributor.author |
Hansen, Niels |
|
dc.contributor.author |
Mark, Alan E |
|
dc.contributor.author |
Oostenbrink, Chris |
|
dc.contributor.author |
Rusu, Victor H |
|
dc.contributor.author |
Smith, Lorna J |
|
dc.coverage.spatial |
Germany |
|
dc.date.accessioned |
2022-05-09T02:57:28Z |
|
dc.date.available |
2022-05-09T02:57:28Z |
|
dc.date.issued |
2016-12 |
|
dc.identifier.citation |
(2016). Angewandte Chemie, 55(52), 15990-16010. |
|
dc.identifier.issn |
1433-7851 |
|
dc.identifier.uri |
https://hdl.handle.net/2292/59094 |
|
dc.description.abstract |
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<sup>exp</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<sup>exp</sup> , 2) inaccuracies in the function Q(r→) used to relate the quantity Q to structure r→ , 3) how to account for the averaging inherent in the measurement of Q<sup>exp</sup> , 4) how to handle the possible multiple-valuedness of the inverse r→(Q) of the function Q(r→) , 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. |
|
dc.format.medium |
Print-Electronic |
|
dc.language |
eng |
|
dc.publisher |
Wiley |
|
dc.relation.ispartofseries |
Angewandte Chemie (International ed. in English) |
|
dc.rights |
Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher. |
|
dc.rights.uri |
https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm |
|
dc.subject |
Amino Acids |
|
dc.subject |
Oligopeptides |
|
dc.subject |
Proteins |
|
dc.subject |
Molecular Structure |
|
dc.subject |
Molecular Dynamics Simulation |
|
dc.subject |
ambiguities |
|
dc.subject |
averaging |
|
dc.subject |
biomolecular structure determination |
|
dc.subject |
errors |
|
dc.subject |
experimental data |
|
dc.subject |
Biomedical Imaging |
|
dc.subject |
Bioengineering |
|
dc.subject |
Science & Technology |
|
dc.subject |
Physical Sciences |
|
dc.subject |
Chemistry, Multidisciplinary |
|
dc.subject |
Chemistry |
|
dc.subject |
NUCLEAR-MAGNETIC-RESONANCE |
|
dc.subject |
RESTRAINED MOLECULAR-DYNAMICS |
|
dc.subject |
HELICAL SECONDARY STRUCTURE |
|
dc.subject |
TIME-AVERAGED RESTRAINTS |
|
dc.subject |
MACROMOLECULAR STRUCTURE DETERMINATION |
|
dc.subject |
PANCREATIC TRYPSIN-INHIBITOR |
|
dc.subject |
LAC REPRESSOR HEADPIECE |
|
dc.subject |
LIPID TRANSFER PROTEINS |
|
dc.subject |
REPLICA-EXCHANGE METHOD |
|
dc.subject |
NMR SOLUTION STRUCTURE |
|
dc.subject |
0601 Biochemistry and Cell Biology |
|
dc.subject |
03 Chemical Sciences |
|
dc.title |
Deriving Structural Information from Experimentally Measured Data on Biomolecules. |
|
dc.type |
Journal Article |
|
dc.identifier.doi |
10.1002/anie.201601828 |
|
pubs.issue |
52 |
|
pubs.begin-page |
15990 |
|
pubs.volume |
55 |
|
dc.date.updated |
2022-04-27T23:16:14Z |
|
dc.rights.holder |
Copyright: The author |
en |
dc.identifier.pmid |
27862777 (pubmed) |
|
pubs.author-url |
https://www.ncbi.nlm.nih.gov/pubmed/27862777 |
|
pubs.end-page |
16010 |
|
pubs.publication-status |
Published |
|
dc.rights.accessrights |
http://purl.org/eprint/accessRights/RestrictedAccess |
en |
pubs.subtype |
Research Support, Non-U.S. Gov't |
|
pubs.subtype |
Review |
|
pubs.subtype |
Journal Article |
|
pubs.elements-id |
739563 |
|
pubs.org-id |
Science |
|
pubs.org-id |
Biological Sciences |
|
dc.identifier.eissn |
1521-3773 |
|
pubs.record-created-at-source-date |
2022-04-28 |
|
pubs.online-publication-date |
2016-11-08 |
|