Dynamic effects on j-couplings across hydrogen bonds in proteins.

Dynamic effects on j-couplings across hydrogen bonds in proteins. Research Abstract Details 

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Dynamic effects on j-couplings across hydrogen bonds in proteins. Abstract Text:

Phineus R L Markwick,Remco Sprangers,Michael Sattler,

We combine molecular dynamics simulation (MD) with density functional theory (DFT)/finite perturbation theory (FPT) to obtain the Fermi contact contributions to the 3hJNC' couplings in the SMN Tudor domain. Our results show that the effect of conformational motion needs to be considered for the accurate prediction of these scalar couplings. For hydrogen bonds in the beta-sheet regions, the calculated cumulative J-coupling averages remain constant after the first 200 ps. In the more flexible regions at the edges of the beta-sheets, the cumulative J-coupling averages vary over the 500-ps trajectory, providing a qualitative insight into the degree of conformational motion in different regions of the protein.

Dynamic effects on j-couplings across hydrogen bonds in proteins. Publishing Authors By Initials

PR Markwick,R Sprangers,M Sattler,

For similar natural sciences: physics: thermodynamics research abstracts see: natural sciences: physics: thermodynamics research

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Dynamic effects on j-couplings across hydrogen bonds in proteins. Journal Published:

PUBLICATION TYPE: Research Support, Non-U.S. Gov

Journal: Journal of the American Chemical Society

VOLUME: 125

Page Numbers: 644-5

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 0002-7863

DAY: 22

MONTH: Jan

YEAR: 2003

Dynamic effects on j-couplings across hydrogen bonds in proteins. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 7503056

Dynamic effects on j-couplings across hydrogen bonds in proteins. Keywords Mesh Terms:

KEYWORDS: Thermodynamics

MESH TERMS: methods

Chemical & Substance for Abstract: Dynamic effects on j-couplings across hydrogen bonds in proteins. Information

Substance Name: SMN protein (spinal muscular atrophy)

Registry Number: 0

Grant and Affiliation Information for Dynamic effects on j-couplings across hydrogen bonds in proteins.

AFFILIATION: European Molecular Biology Laboratory, Meyerhofstrasse 1, 69117 Heidelberg, Germany. markwick@embl.de

Country: United States

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MEDLINETA: J Am Chem Soc

REFSOURCE: J Am Chem Soc. 2007 Jun 27;129(25):8048

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