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dc.contributor.author
Smith, Lorna J.
dc.contributor.author
van Gunsteren, Wilfred F.
dc.contributor.author
Stankiewicz, Bartosz
dc.contributor.author
Hansen, Niels
dc.date.accessioned
2021-03-26T16:12:10Z
dc.date.available
2021-02-13T04:22:50Z
dc.date.available
2021-02-17T10:21:09Z
dc.date.available
2021-03-26T16:12:10Z
dc.date.issued
2021-01
dc.identifier.issn
0925-2738
dc.identifier.issn
1573-5001
dc.identifier.other
10.1007/s10858-020-00355-5
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/469335
dc.identifier.doi
10.3929/ethz-b-000469335
dc.description.abstract
Values of 3J-couplings as obtained from NMR experiments on proteins cannot easily be used to determine protein structure due to the difficulty of accounting for the high sensitivity of intermediate 3J-coupling values (4–8 Hz) to the averaging period that must cover the conformational variability of the torsional angle related to the 3J-coupling, and due to the difficulty of handling the multiple-valued character of the inverse Karplus relation between torsional angle and 3J-coupling. Both problems can be solved by using 3J-coupling time-averaging local-elevation restraining MD simulation. Application to the protein hen egg white lysozyme using 213 backbone and side-chain 3J-coupling restraints shows that a conformational ensemble compatible with the experimental data can be obtained using this technique, and that accounting for averaging and the ability of the algorithm to escape from local minima for the torsional angle induced by the Karplus relation, are essential for a comprehensive use of 3J-coupling data in protein structure determination.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
Springer
en_US
dc.rights.uri
http://creativecommons.org/licenses/by/4.0/
dc.subject
Structure refinement
en_US
dc.subject
Nuclear magnetic resonance
en_US
dc.subject
(3)J-couplings
en_US
dc.subject
Averaging time
en_US
dc.subject
Restraining force
en_US
dc.subject
Conformational sampling
en_US
dc.subject
Local-elevation sampling
en_US
dc.title
On the use of (3)J-coupling NMR data to derive structural information on proteins
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution 4.0 International
dc.date.published
2021-01-25
ethz.journal.title
Journal of Biomolecular NMR
ethz.journal.volume
75
en_US
ethz.journal.issue
1
en_US
ethz.journal.abbreviated
J. biomol. NMR
ethz.pages.start
39
en_US
ethz.pages.end
70
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Berlin
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::03304 - Van Gunsteren, Wilfred F. (emeritus)
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::03304 - Van Gunsteren, Wilfred F. (emeritus)
ethz.date.deposited
2021-02-13T04:22:57Z
ethz.source
WOS
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2021-03-26T16:12:23Z
ethz.rosetta.lastUpdated
2022-03-29T06:04:40Z
ethz.rosetta.versionExported
true
ethz.COinS
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