Development of a novel in-silico screening method for biomaterials based on hydration water dynamics at bio-interfaces
| Project/Area Number |
18H03542
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Review Section |
Basic Section 90120:Biomaterials-related
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| Research Institution | National Institute of Health Sciences |
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Principal Investigator |
Uematsu Miyuki 国立医薬品食品衛生研究所, 医療機器部, 主任研究官 (10424813)
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| Co-Investigator(Kenkyū-buntansha) |
森本 展行 東北大学, 工学研究科, 准教授 (00313263)
田中 賢 九州大学, 先導物質化学研究所, 教授 (00322850)
山本 雅哉 東北大学, 工学研究科, 教授 (10332735)
森田 成昭 大阪電気通信大学, 工学部, 教授 (20388739)
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Project Status |
Completed (Fiscal Year 2021)
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| Budget Amount *help |
¥17,810,000 (Direct Cost: ¥13,700,000、Indirect Cost: ¥4,110,000)
Fiscal Year 2020: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2019: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2018: ¥10,790,000 (Direct Cost: ¥8,300,000、Indirect Cost: ¥2,490,000)
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| Keywords | 水和構造 / 分子動力学シミュレーション / 生体適合性評価 / バイオマテリアル / 水和状態 / インシリコ / スクリーニング / 血液適合性 |
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| Outline of Final Research Achievements |
It is well-known that there is a close correlation between the presence of intermediate water in biomedical materials and their good hemocompatibility. However, it is little known about how water molecules exist in the materials. In this study, we have been developing a molecular dynamic simulation model for biomedical materials with saturated water content. In order to reveal the differences in the behavior of water molecules near their surface, we performed the molecular dynamic simulation under both falling and rising temperature conditions. Poly(2-methoxy-ethyl acrylate) (PMEA) showed a constant radial distribution function of water molecules at each temperature under both falling and rising temperature conditions, and a pronounced long-range ordering was observed below 220 K. Thus, the model showed cold crystallization below the temperature. We have concluded that model can represent the existence of intermediate water in PMEA observed by differential scanning calorimetry.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究課題では，温度やイオンの挙動によって水和構造を変化させることができるベタイン系ポリマーを対象とし，その水分子挙動をDSC及びATR-IRによ り実測・解析するとともに，細胞挙動についても検討した.これに伴い，各測定法によって得られた材料の物理化学的特性と材料中の水分子挙動とを融合的に勘 案した新規解析モデルを提案した.今後は，生体と接触する医療機器の開発において要求される生物学的安全性評価を見据えて，設計段階の材料選択に応用でき るシミュレーションの開発を進めていきたい.
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Report
(3 results)
Research Products
(4 results)
