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Showing 1–2 of 2 results
Advanced filters: Author: Hiromitsu Takaba Clear advanced filters

  • Microscopic behaviors of explicit water molecules on biocompatible zwitterionic self-assembled monolayer (SAM) surfaces were investigated by molecular dynamics simulations. The orientational distribution of water molecules near the surfaces was evaluated to analyze its structural properties. Consequently, water molecules on the zwitterionic SAMs are randomly oriented. In contrast, those near the surface of poly(vinyl alcohol) are highly oriented, resulting from the structured hydrogen bonding network. Microscopic properties of water molecules on the interfaces would have a key role in the suppression of protein adsorption for zwitterionic biomaterials.

    • Ryo Nagumo
    • Tatsunori Ito
    • Akira Miyamoto
    Research
    Polymer Journal
    Volume: 44, P: 1149-1153

  • Suppression of protein adsorption on polymeric interfaces is one of the significant challenges in developing novel biomedical polymers. In this study, the computational design of an antifouling polymer repeat unit is conducted based on a simple approach, whereby the intermolecular affinities between a probe molecule and a polymer repeat unit are evaluated to generate free energy profiles using molecular dynamics simulations. The simplified method affords convenient and theoretical screening of highly antifouling polymer repeat units.

    • Ryo Nagumo
    • Shohei Terao
    • Hiromitsu Takaba
    Research
    Polymer Journal
    Volume: 46, P: 736-739