Temperature-induced mobility in Octacalcium Phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography. Nelson, A., Papawassiliou, W., Paul, S., Hediger, S., Hung, I., Gan, Z., Venkatesh, A., Franks, W. T. T., Smith, M. E. E, Gajan, D., De Paëpe, G., Bonhomme, C., Laurencin, D., & Gervais, C. Faraday Discussions, 2024. 0 citations (Crossref) [2024-09-02]![Temperature-induced mobility in Octacalcium Phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex 1 download Octacalcium phosphate (OCP, Ca 8 (PO 4 ) 4 (HPO 4 ) 2 .5H 2 O) is a notable calcium phosphate due to its biocompatibility, making it a widely studied material for bone substitution. It is known to be a precursor of... , Octacalcium phosphate (OCP, Ca 8 (PO 4 ) 4 (HPO 4 ) 2 .5H 2 O) is a notable calcium phosphate due to its biocompatibility, making it a widely studied material for bone substitution. It is known to be a precursor of bone mineral, but its role in biomineralisation remains unclear. While the structure of OCP has been the subject of thorough investigations (including using Rietveld refinements of X-ray diffraction data, and NMR crystallography studies), important questions regarding the symmetry and H-bonding network in the material remain. In this study, it is shown that OCP undergoes a lowering of symmetry below 200 K, evidenced by 1 H, 17 O, 31 P and 43 Ca solid state NMR experiments. Using ab-initio molecular dynamics (MD) simulations and Gauge Including Projected Augmented Wave (GIPAW) DFT calculations of NMR parameters, the presence of rapid motion of the water molecules in the crystal cell at room temperature is proved. This information leads to an improved description of the OCP structure at both low and ambient temperatures, and helps explain long-standing issues of symmetry. Remaining challenges related to the understanding of the structure of OCP are then discussed.
@article{nelson_temperature-induced_2024,
title = {Temperature-induced mobility in {Octacalcium} {Phosphate} impacts crystal symmetry: water dynamics studied by {NMR} crystallography},
copyright = {Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License},
issn = {1359-6640, 1364-5498},
shorttitle = {Temperature-induced mobility in {Octacalcium} {Phosphate} impacts crystal symmetry},
url = {http://pubs.rsc.org/en/Content/ArticleLanding/2024/FD/D4FD00108G},
doi = {10.1039/D4FD00108G},
abstract = {Octacalcium phosphate (OCP, Ca
8
(PO
4
)
4
(HPO
4
)
2
.5H
2
O) is a notable calcium phosphate due to its biocompatibility, making it a widely studied material for bone substitution. It is known to be a precursor of...
,
Octacalcium phosphate (OCP, Ca
8
(PO
4
)
4
(HPO
4
)
2
.5H
2
O) is a notable calcium phosphate due to its biocompatibility, making it a widely studied material for bone substitution. It is known to be a precursor of bone mineral, but its role in biomineralisation remains unclear. While the structure of OCP has been the subject of thorough investigations (including using Rietveld refinements of X-ray diffraction data, and NMR crystallography studies), important questions regarding the symmetry and H-bonding network in the material remain. In this study, it is shown that OCP undergoes a lowering of symmetry below 200 K, evidenced by
1
H,
17
O,
31
P and
43
Ca solid state NMR experiments. Using
ab-initio
molecular dynamics (MD) simulations and Gauge Including Projected Augmented Wave (GIPAW) DFT calculations of NMR parameters, the presence of rapid motion of the water molecules in the crystal cell at room temperature is proved. This information leads to an improved description of the OCP structure at both low and ambient temperatures, and helps explain long-standing issues of symmetry. Remaining challenges related to the understanding of the structure of OCP are then discussed.},
language = {en},
urldate = {2024-09-02},
journal = {Faraday Discussions},
author = {Nelson, Adam and Papawassiliou, Wassilios and Paul, Subhradip and Hediger, Sabine and Hung, Ivan and Gan, Zhehong and Venkatesh, Amrit and Franks, W. Trent Trent and Smith, Mark Edmund E and Gajan, David and De Paëpe, Gaël and Bonhomme, Christian and Laurencin, Danielle and Gervais, Christel},
year = {2024},
note = {0 citations (Crossref) [2024-09-02]},
pages = {10.1039.D4FD00108G},
}
Downloads: 1
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It is known to be a precursor of bone mineral, but its role in biomineralisation remains unclear. While the structure of OCP has been the subject of thorough investigations (including using Rietveld refinements of X-ray diffraction data, and NMR crystallography studies), important questions regarding the symmetry and H-bonding network in the material remain. In this study, it is shown that OCP undergoes a lowering of symmetry below 200 K, evidenced by 1 H, 17 O, 31 P and 43 Ca solid state NMR experiments. Using ab-initio molecular dynamics (MD) simulations and Gauge Including Projected Augmented Wave (GIPAW) DFT calculations of NMR parameters, the presence of rapid motion of the water molecules in the crystal cell at room temperature is proved. This information leads to an improved description of the OCP structure at both low and ambient temperatures, and helps explain long-standing issues of symmetry. 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It is known to be a precursor of...\n \n , \n \n Octacalcium phosphate (OCP, Ca\n 8\n (PO\n 4\n )\n 4\n (HPO\n 4\n )\n 2\n .5H\n 2\n O) is a notable calcium phosphate due to its biocompatibility, making it a widely studied material for bone substitution. It is known to be a precursor of bone mineral, but its role in biomineralisation remains unclear. While the structure of OCP has been the subject of thorough investigations (including using Rietveld refinements of X-ray diffraction data, and NMR crystallography studies), important questions regarding the symmetry and H-bonding network in the material remain. In this study, it is shown that OCP undergoes a lowering of symmetry below 200 K, evidenced by\n 1\n H,\n 17\n O,\n 31\n P and\n 43\n Ca solid state NMR experiments. Using\n ab-initio\n molecular dynamics (MD) simulations and Gauge Including Projected Augmented Wave (GIPAW) DFT calculations of NMR parameters, the presence of rapid motion of the water molecules in the crystal cell at room temperature is proved. This information leads to an improved description of the OCP structure at both low and ambient temperatures, and helps explain long-standing issues of symmetry. Remaining challenges related to the understanding of the structure of OCP are then discussed.},\n\tlanguage = {en},\n\turldate = {2024-09-02},\n\tjournal = {Faraday Discussions},\n\tauthor = {Nelson, Adam and Papawassiliou, Wassilios and Paul, Subhradip and Hediger, Sabine and Hung, Ivan and Gan, Zhehong and Venkatesh, Amrit and Franks, W. 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