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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Biomolecu...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Journal of Biomolecular NMR
Article . 1993 . Peer-reviewed
License: Springer TDM
Data sources: Crossref
UQ eSpace
Article . 1993
Data sources: UQ eSpace
UQ eSpace
Article . 1993
Data sources: UQ eSpace
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Structure refinement using time-averaged J-coupling constant restraints

Authors: Torda, Andrew E.; Brunne, Roger M.; Huber, Thomas; Kessler, Horst; Gunsteren, Wilfred F.;

Structure refinement using time-averaged J-coupling constant restraints

Abstract

We describe a new penalty function for use in restrained molecular dynamics simulations which allows experimental J-coupling information to be enforced as a time-averaged, rather than instantaneous, quantity. The pseudo-energy term has been formulated in terms of a calculated J value (a measured quantity) rather than the relevant dihedral angle (a derived quantity). This accounts for the distinct non-linearity of the coupling constant with respect to either Cartesian coordinates or dihedral angles. Example simulations of the cyclic decapeptide antamanide show the procedure's ability to enforce experimental restraints while exploring a large region of conformational space and producing a relatively small disturbance of the physical force field.

Country
Australia
Keywords

J-coupling, Magnetic Resonance Spectroscopy, 030505 Physical Organic Chemistry, Protein Conformation, 030402 Biomolecular Modelling and Design, Molecular Sequence Data, Structure refinement, Computer simulation, Molecular dynamics, Calorimetry, Models, Theoretical, Peptides, Cyclic, Time averaging, Computer Simulation, Amino Acid Sequence, Oligopeptides, Mathematics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
117
Top 10%
Top 1%
Top 1%
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