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Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion
Radium is refocused from the viewpoint of an environmental pollutant and cancer therapy using alpha particles, where it mainly exists as a hydrated ion. We investigated the radium hydration structure and the dynamics of water molecules by extended X-ray absorption fine structure (EXAFS) spectroscopy...
Autores principales: | , , , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9386089/ https://www.ncbi.nlm.nih.gov/pubmed/35992079 http://dx.doi.org/10.1016/j.isci.2022.104763 |
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author | Yamaguchi, Akiko Nagata, Kojiro Kobayashi, Keita Tanaka, Kazuya Kobayashi, Tohru Tanida, Hajime Shimojo, Kojiro Sekiguchi, Tetsuhiro Kaneta, Yui Matsuda, Shohei Yokoyama, Keiichi Yaita, Tsuyoshi Yoshimura, Takashi Okumura, Masahiko Takahashi, Yoshio |
author_facet | Yamaguchi, Akiko Nagata, Kojiro Kobayashi, Keita Tanaka, Kazuya Kobayashi, Tohru Tanida, Hajime Shimojo, Kojiro Sekiguchi, Tetsuhiro Kaneta, Yui Matsuda, Shohei Yokoyama, Keiichi Yaita, Tsuyoshi Yoshimura, Takashi Okumura, Masahiko Takahashi, Yoshio |
author_sort | Yamaguchi, Akiko |
collection | PubMed |
description | Radium is refocused from the viewpoint of an environmental pollutant and cancer therapy using alpha particles, where it mainly exists as a hydrated ion. We investigated the radium hydration structure and the dynamics of water molecules by extended X-ray absorption fine structure (EXAFS) spectroscopy and ab initio molecular dynamics (AIMD) simulation. The EXAFS experiment showed that the coordination number and average distance between radium ion and the oxygen atoms in the first hydration shell are 9.2 ± 1.9 and 2.87 ± 0.06 Å, respectively. They are consistent with those obtained from the AIMD simulations, 8.4 and 2.88 Å. The AIMD simulations also revealed that the water molecules in the first hydration shell of radium are less structured and more mobile than those of barium, which is an analogous element of radium. Our results indicate that radium can be more labile than barium in terms of interactions with water. |
format | Online Article Text |
id | pubmed-9386089 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
spelling | pubmed-93860892022-08-19 Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion Yamaguchi, Akiko Nagata, Kojiro Kobayashi, Keita Tanaka, Kazuya Kobayashi, Tohru Tanida, Hajime Shimojo, Kojiro Sekiguchi, Tetsuhiro Kaneta, Yui Matsuda, Shohei Yokoyama, Keiichi Yaita, Tsuyoshi Yoshimura, Takashi Okumura, Masahiko Takahashi, Yoshio iScience Article Radium is refocused from the viewpoint of an environmental pollutant and cancer therapy using alpha particles, where it mainly exists as a hydrated ion. We investigated the radium hydration structure and the dynamics of water molecules by extended X-ray absorption fine structure (EXAFS) spectroscopy and ab initio molecular dynamics (AIMD) simulation. The EXAFS experiment showed that the coordination number and average distance between radium ion and the oxygen atoms in the first hydration shell are 9.2 ± 1.9 and 2.87 ± 0.06 Å, respectively. They are consistent with those obtained from the AIMD simulations, 8.4 and 2.88 Å. The AIMD simulations also revealed that the water molecules in the first hydration shell of radium are less structured and more mobile than those of barium, which is an analogous element of radium. Our results indicate that radium can be more labile than barium in terms of interactions with water. Elsevier 2022-07-19 /pmc/articles/PMC9386089/ /pubmed/35992079 http://dx.doi.org/10.1016/j.isci.2022.104763 Text en © 2022 The Author(s) https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Yamaguchi, Akiko Nagata, Kojiro Kobayashi, Keita Tanaka, Kazuya Kobayashi, Tohru Tanida, Hajime Shimojo, Kojiro Sekiguchi, Tetsuhiro Kaneta, Yui Matsuda, Shohei Yokoyama, Keiichi Yaita, Tsuyoshi Yoshimura, Takashi Okumura, Masahiko Takahashi, Yoshio Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion |
title | Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion |
title_full | Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion |
title_fullStr | Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion |
title_full_unstemmed | Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion |
title_short | Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion |
title_sort | extended x-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(ii) ion |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9386089/ https://www.ncbi.nlm.nih.gov/pubmed/35992079 http://dx.doi.org/10.1016/j.isci.2022.104763 |
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