Modeling of bovine type-i collagen fibrils: Interaction with pickling and retanning agents

Rosa E. Bulo, Lorenz Siggel, Ferenc Molnar, Horst Weiss

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Bovine Type I collagen was investigated, building on a large scale computer model of a collagen fibril in water, and focusing on two stages of the leather manufacturing process. The effects of different salts (NaCl, CaCl2, and Na2SO4) on the swelling behavior of collagen at low pH (the pickling process) were studied. The salts suppress the swelling of the fibrils at low pH and we find specific stabilizing influences for CaCl 2 and Na2SO4, due to weak Ca 2+/Cl- and strong SO42-/lysine/ arginine interactions, respectively. Using state-of-the-art sampling techniques, such as the metadynamics algorithm, to allow an efficient exploration of configuration space, we were able to investigate the effect of polyacrylate and poly(methyl acrylate) - two polymeric retanning agents - on the fibril. Both polymers interact with the ammonium groups on the surface, but polyacrylate shows significantly stronger interactions. We suggest that it is this stronger interaction that contributes to the reduced suitability of PAA as a tanning agent. (Figure Presented) © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
Original languageEnglish
Pages (from-to)234-240
Number of pages7
JournalMacromolecular Bioscience
Volume7
Issue number2
DOIs
Publication statusPublished - 12 Feb 2007
Externally publishedYes

Keywords

  • Collagen I
  • Leather
  • Metadynamics
  • Molecular dynamics
  • Polyelectrolytes
  • acrylic acid methyl ester
  • arginine
  • calcium chloride
  • collagen fibril
  • collagen type 1
  • lysine
  • polyacrylic acid
  • sodium chloride
  • sodium sulfate
  • sulfate
  • article
  • computer model
  • controlled study
  • cow
  • leather industry
  • molecular dynamics
  • nonhuman
  • pH
  • protein function
  • protein interaction
  • swelling

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