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Hydration and its hydrogen bonding state on a protein surface in the crystalline state as revealed by molecular dynamics simulation
https://repo.qst.go.jp/records/84547
https://repo.qst.go.jp/records/84547d322319e-a521-4ef2-8687-7630387f8da7
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2021-09-29 | |||||
| タイトル | ||||||
| タイトル | Hydration and its hydrogen bonding state on a protein surface in the crystalline state as revealed by molecular dynamics simulation | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Nakagawa, Hiroshi
× Nakagawa, Hiroshi× Taro, Tamada× Taro, Tamada |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Protein hydration is crucial for the stability and molecular recognition of a protein. Water molecules form a hydration water network on a protein surface via hydrogen bonds. This study examined the hydration structure and hydrogen bonding state of a protein, staphylococcal nuclease, at various hydration levels in its crystalline state by all-atom molecular dynamics (MD) simulation. Hydrophilic residues were more hydrated than hydrophobic residues. As the water content increases, both types of residues were uniformly more hydrated. The number of hydrogen bonds per single water asymptotically approaches 4, the same as bulk water. The distances and angles of hydrogen bonds in hydration water in the protein crystal were almost the same as those in the tetrahedral structure of bulk water regardless of the hydration level. The hydrogen bond structure of hydration water observed by MD simulations of the protein crystalline state was compared to the Hydrogen and Hydration Database for Biomolecule from experimental protein crystals. | |||||
| 書誌情報 |
Frontiers in Chemistry 巻 9, p. 738077, 発行日 2021-10 |
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| 出版者 | ||||||
| 出版者 | Frontiers | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 2296-2646 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.3389/fchem.2021.738077 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://www.frontiersin.org/articles/10.3389/fchem.2021.738077/full | |||||
