A theoretical design of surface modiers for suppression of membrane fouling: Potential of poly(2-methoxyethylacrylate)

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

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


Membrane fouling phenomena, which can be certainly promoted by the adsorption of biomolecules such as proteins and polysaccharides, have been one of the major challenges in membrane separation. Surface modification has recently become a promising approach to suppressing such fouling. In this study, to conduct a computational design of an optimal surface modifoer, a simple strategy has been applied, where the local afinities between an amino acid residue and a repeating unit of a candidate material are evaluated, by calculating free energy profoles for a residue approaching a repeating unit in explicit water molecules from a molecular dynamics simulation. We show that the predicted profiles for a 2-methoxyethylacrylate monomer have almost no energetically stable points. On the other hand, the profile for a conventional isophthalamide shows an energetically remarkable minimum. These results show the possibility for drastically simplifying the screening procedures of an optimal surface modifier.

Original languageEnglish
Pages (from-to)568-570
Number of pages3
Issue number8
Publication statusPublished - 2012


  • Biocompatibility
  • Free energy calculation
  • Molecular dynamics
  • Nonionic polymers
  • Protein adsorption

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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