Computational chemistry articles within Polymer Journal

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• Focus Review | 10 July 2018

  Advanced flavin catalysts elaborated with polymers

  Flavin catalysts are typically metal-free, and their catalytic activity can be readily accessed using mild terminal oxidants such as H₂O₂ and O₂; therefore, redox reactions with these compounds have great promise as alternatives to reactions with conventional metal catalysts for the sustainable production of important chemicals. Herein, our recent research on flavin catalysts including the development of facile preparation methods for flavin catalysts using polymers, readily reusable polymer-supported flavin catalysts, and flavin-peptide-polymer hybrids that can catalyze the first flavoenzyme-mimetic aerobic oxygenation reactions is summarized.

  • Yukihiro Arakawa
  • , Keiji Minagawa
  •  & Yasushi Imada

• Invited Review | 14 March 2012

  Antifreeze proteins: computer simulation studies on the mechanism of ice growth inhibition

  Antifreeze proteins (AFPs) function as inhibitors of ice growth. Computer simulation studies have contributed to the understanding of the molecular-scale mechanism of ice growth inhibition by AFPs. For example, molecular dynamics simulations of a growing ice–water interface to which a winter flounder AFP for a {20\(\overline{2}\)1} pyramidal plane is bound have indicated that the growth rate of ice surrounding the AFP decreases drastically, owing to depression of the ice melting point through the Gibbs–Thomson effect.

  • Hiroki Nada
  •  & Yoshinori Furukawa