Determining hydrogen-bond interactions in spider silk with 1H–13C HETCOR fast MAS solid-state NMR and DFT proton chemical shift calculations

Gregory P. Holland; Qiushi Mou; Jeffery Yarger

doi:10.1039/c3cc43737j

Determining hydrogen-bond interactions in spider silk with ¹H–¹³C HETCOR fast MAS solid-state NMR and DFT proton chemical shift calculations

Gregory P. Holland, Qiushi Mou, Jeffery Yarger

Molecular Sciences, School of (SMS)

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

Two-dimensional (2D) ¹H–¹³C heteronuclear correlation (HETCOR) solid-state NMR spectra collected with fast magic angle spinning (MAS) are used in conjunction with density functional theory (DFT) proton chemical shift calculations to determine the hydrogen-bonding strength for ordered β-sheet and disordered 3₁₀-helical structures in spider dragline silk. The hydrogen-bond strength is determined to be identical for both structures in spider silk with a 1.83–1.84 Å NH⋯OC hydrogen-bond distance.

Original language	English (US)
Pages (from-to)	6680-6682
Number of pages	3
Journal	Chemical Communications
Volume	49
Issue number	59
DOIs	https://doi.org/10.1039/c3cc43737j
State	Published - Jun 27 2013

ASJC Scopus subject areas

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
General Chemistry
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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10.1039/c3cc43737j

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title = "Determining hydrogen-bond interactions in spider silk with 1H–13C HETCOR fast MAS solid-state NMR and DFT proton chemical shift calculations",

abstract = "Two-dimensional (2D) 1H–13C heteronuclear correlation (HETCOR) solid-state NMR spectra collected with fast magic angle spinning (MAS) are used in conjunction with density functional theory (DFT) proton chemical shift calculations to determine the hydrogen-bonding strength for ordered β-sheet and disordered 310-helical structures in spider dragline silk. The hydrogen-bond strength is determined to be identical for both structures in spider silk with a 1.83–1.84 {\AA} NH⋯OC hydrogen-bond distance.",

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AU - Holland, Gregory P.

AU - Mou, Qiushi

AU - Yarger, Jeffery

PY - 2013/6/27

Y1 - 2013/6/27

N2 - Two-dimensional (2D) 1H–13C heteronuclear correlation (HETCOR) solid-state NMR spectra collected with fast magic angle spinning (MAS) are used in conjunction with density functional theory (DFT) proton chemical shift calculations to determine the hydrogen-bonding strength for ordered β-sheet and disordered 310-helical structures in spider dragline silk. The hydrogen-bond strength is determined to be identical for both structures in spider silk with a 1.83–1.84 Å NH⋯OC hydrogen-bond distance.

AB - Two-dimensional (2D) 1H–13C heteronuclear correlation (HETCOR) solid-state NMR spectra collected with fast magic angle spinning (MAS) are used in conjunction with density functional theory (DFT) proton chemical shift calculations to determine the hydrogen-bonding strength for ordered β-sheet and disordered 310-helical structures in spider dragline silk. The hydrogen-bond strength is determined to be identical for both structures in spider silk with a 1.83–1.84 Å NH⋯OC hydrogen-bond distance.

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EP - 6682

JO - Chemical Communications

JF - Chemical Communications

IS - 59

ER -

Determining hydrogen-bond interactions in spider silk with ¹H–¹³C HETCOR fast MAS solid-state NMR and DFT proton chemical shift calculations

Abstract

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