Computational Chemistry Study on the Microscopic Interactions between Biomolecules and Hydrophilic Polymeric Materials
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- Nagumo Ryo
- Department of Materials Science and Engineering, Nagoya Institute of Technology
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- Akamatsu Kazuki
- Department of Environmental and Energy Chemistry, Faculty of Engineering, Kogakuin University
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- Miura Ryuji
- New Industry Creation Hatchery Center, Tohoku University
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- Suzuki Ai
- New Industry Creation Hatchery Center, Tohoku University
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- Hatakeyama Nozomu
- New Industry Creation Hatchery Center, Tohoku University
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- Takaba Hiromitsu
- Department of Environmental and Energy Chemistry, Faculty of Engineering, Kogakuin University
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- Miyamoto Akira
- New Industry Creation Hatchery Center, Tohoku University
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抄録
Controlling protein adsorption on polymeric surfaces is one of the major challenges for developing novel biomaterials. To clarify microscopic mechanisms on the suppression of protein adsorption, identification of crucial factors for achieving excellent biocompatibility is significant. In this study, free energy calculations are introduced to assess the biocompatibility of two types of material: poly(2-hydroxyethyl methacrylate) (PHEMA) and poly(vinyl alcohol) (PVA). Free energy profiles are evaluated for an amino acid residue approaching their repeat unit in explicit water molecules from molecular dynamics simulations. Although PHEMA and PVA are generally both hydrophilic, the predicted profiles become remarkably different from each other. The profile for PHEMA shows nearly flat profiles, while the profile for PVA shows energetically stable minimum. These results theoretically demonstrate that hydrophilicity is not a crucial factor for achieving excellent biocompatibility, although it can be a prerequisite.
収録刊行物
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- JOURNAL OF CHEMICAL ENGINEERING OF JAPAN
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JOURNAL OF CHEMICAL ENGINEERING OF JAPAN 46 (7), 421-423, 2013
公益社団法人 化学工学会
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詳細情報
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- CRID
- 1390282679545506176
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- NII論文ID
- 10031188012
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- NII書誌ID
- AA00709658
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- ISSN
- 18811299
- 00219592
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- NDL書誌ID
- 025553480
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可