| アイテムタイプ |
itemtype_ver1(1) |
| 公開日 |
2024-12-12 |
| タイトル |
|
|
タイトル |
Revealing Atomic Structure of Hybrid Octacalcium-Phosphate Derivative |
|
言語 |
en |
| 著者 |
Susaki, Nao
Saito, Tatsushi
Yokoi, Tatsuya
Ogura, Yu
Matsunaga, Katsuyuki
|
| アクセス権 |
|
|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利 |
|
|
権利情報 |
This document is the Accepted Manuscript version of a Published Work that appeared in final form in [Inorganic Chemistry], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-RTHIZQHIB96RH9FKIBV8].” |
|
言語 |
en |
| 内容記述 |
|
|
内容記述タイプ |
Abstract |
|
内容記述 |
Octacalcium phosphate (OCP), which is one of the bioactive calcium phosphates, can incorporate various organic molecules in its crystal lattice, forming the organic–inorganic hybrid derivatives. However, detailed atomic arrangements of OCP hybridized with organic molecules such as dicarboxylate are still unknown, although many years have passed since the first discovery of the materials systems. In the present study, some black-box optimization methods combined with first-principles calculations were used to theoretically identify the most stable atomic structure of the OCP with the incorporation of malonate ions as a typical case study. The results showed that the calculated interplanar spacing on the (100) plane of the most stable structure agrees well with experimental data, by taking account of implicit solvent of aqueous solution. An underlying mechanism that realizes the bridging feature of the incorporated malonate ions between the apatitic layers is also discussed. The present methodology can pave the way to accurately explore reliable atomic structures of such complicated organic–inorganic hybrid biomaterials with high structural degrees of freedom. |
|
言語 |
en |
| 出版者 |
|
|
出版者 |
ACS Publications |
|
言語 |
en |
| 言語 |
|
|
言語 |
eng |
| 資源タイプ |
|
|
資源タイプresource |
http://purl.org/coar/resource_type/c_6501 |
|
タイプ |
journal article |
| 出版タイプ |
|
|
出版タイプ |
AM |
|
出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
| 関連情報 |
|
|
関連タイプ |
isVersionOf |
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
https://doi.org/10.1021/acs.inorgchem.4c02259 |
| 収録物識別子 |
|
|
収録物識別子タイプ |
PISSN |
|
収録物識別子 |
0020-1669 |
| 書誌情報 |
en : Inorganic Chemistry
巻 63,
号 34,
p. 15924-15930,
発行日 2024-08-26
|
| ファイル公開日 |
|
|
日付 |
2025-08-26 |
|
日付タイプ |
Available |
Manuscript_20240731.pdf (1.9 MB)
