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Applications of NMR crystallography to problems in biomineralization: refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Applications of NMR crystallography to problems in biomineralization: refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate. / Davies, Erika; Duer, Melinda J.; Ashbrook, Sharon E. et al.
In: Journal of the American Chemical Society, Vol. 134, No. 30, 01.08.2012, p. 12508-12515.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Davies, E, Duer, MJ, Ashbrook, SE & Griffin, JM 2012, 'Applications of NMR crystallography to problems in biomineralization: refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate', Journal of the American Chemical Society, vol. 134, no. 30, pp. 12508-12515. https://doi.org/10.1021/ja3017544

APA

Davies, E., Duer, M. J., Ashbrook, S. E., & Griffin, J. M. (2012). Applications of NMR crystallography to problems in biomineralization: refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate. Journal of the American Chemical Society, 134(30), 12508-12515. https://doi.org/10.1021/ja3017544

Vancouver

Davies E, Duer MJ, Ashbrook SE, Griffin JM. Applications of NMR crystallography to problems in biomineralization: refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate. Journal of the American Chemical Society. 2012 Aug 1;134(30):12508-12515. Epub 2012 Jul 23. doi: 10.1021/ja3017544

Author

Davies, Erika ; Duer, Melinda J. ; Ashbrook, Sharon E. et al. / Applications of NMR crystallography to problems in biomineralization : refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate. In: Journal of the American Chemical Society. 2012 ; Vol. 134, No. 30. pp. 12508-12515.

Bibtex

@article{628bc2ab904f4e3f838582d7eb94c573,
title = "Applications of NMR crystallography to problems in biomineralization: refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate",
abstract = "By combining X-ray crystallography, first-principles density functional theory calculations, and solid-state nuclear magnetic resonance spectroscopy, we have refined the crystal structure of octacalcium phosphate (OCP), reassigned its P-31 NMR spectrum, and identified an extended hydrogen-bonding network that we propose is critical to the structural stability of OCP. Analogous water networks may be related to the critical role of the hydration state in determining the mechanical properties of bone, as OCP has long been proposed as a precursor phase in bone mineral formation. The approach that we have taken in this paper is broadly applicable to the characterization of crystalline materials in general, but particularly to those incorporating hydrogen that cannot be fully characterized using diffraction techniques.",
keywords = "1ST PRINCIPLES CALCULATIONS, 1ST-PRINCIPLES CALCULATIONS, MAS NMR, HYDROXYAPATITE, TRANSFORMATION, SPECTROSCOPY, DIFFRACTION, PARAMETERS, SURFACE, O-17",
author = "Erika Davies and Duer, {Melinda J.} and Ashbrook, {Sharon E.} and Griffin, {John M.}",
year = "2012",
month = aug,
day = "1",
doi = "10.1021/ja3017544",
language = "English",
volume = "134",
pages = "12508--12515",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "AMER CHEMICAL SOC",
number = "30",

}

RIS

TY - JOUR

T1 - Applications of NMR crystallography to problems in biomineralization

T2 - refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate

AU - Davies, Erika

AU - Duer, Melinda J.

AU - Ashbrook, Sharon E.

AU - Griffin, John M.

PY - 2012/8/1

Y1 - 2012/8/1

N2 - By combining X-ray crystallography, first-principles density functional theory calculations, and solid-state nuclear magnetic resonance spectroscopy, we have refined the crystal structure of octacalcium phosphate (OCP), reassigned its P-31 NMR spectrum, and identified an extended hydrogen-bonding network that we propose is critical to the structural stability of OCP. Analogous water networks may be related to the critical role of the hydration state in determining the mechanical properties of bone, as OCP has long been proposed as a precursor phase in bone mineral formation. The approach that we have taken in this paper is broadly applicable to the characterization of crystalline materials in general, but particularly to those incorporating hydrogen that cannot be fully characterized using diffraction techniques.

AB - By combining X-ray crystallography, first-principles density functional theory calculations, and solid-state nuclear magnetic resonance spectroscopy, we have refined the crystal structure of octacalcium phosphate (OCP), reassigned its P-31 NMR spectrum, and identified an extended hydrogen-bonding network that we propose is critical to the structural stability of OCP. Analogous water networks may be related to the critical role of the hydration state in determining the mechanical properties of bone, as OCP has long been proposed as a precursor phase in bone mineral formation. The approach that we have taken in this paper is broadly applicable to the characterization of crystalline materials in general, but particularly to those incorporating hydrogen that cannot be fully characterized using diffraction techniques.

KW - 1ST PRINCIPLES CALCULATIONS

KW - 1ST-PRINCIPLES CALCULATIONS

KW - MAS NMR

KW - HYDROXYAPATITE

KW - TRANSFORMATION

KW - SPECTROSCOPY

KW - DIFFRACTION

KW - PARAMETERS

KW - SURFACE

KW - O-17

U2 - 10.1021/ja3017544

DO - 10.1021/ja3017544

M3 - Journal article

VL - 134

SP - 12508

EP - 12515

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 30

ER -