Computational chemistry study on the microscopic interactions between biomolecules and hydrophilic polymeric materials

Ryo Nagumo, Kazuki Akamatsu, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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, identifcation of crucial factors for achieving excellent biocompatibility is signiffcant. 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.

Original languageEnglish
Pages (from-to)421-423
Number of pages3
JournalJOURNAL of CHEMICAL ENGINEERING of JAPAN
Volume46
Issue number7
DOIs
Publication statusPublished - 2013

Keywords

  • Biocompatibility
  • Molecular dynamics
  • PHEMA
  • PVA
  • Protein adsorption

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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