Adsorption mechanisms of microcystin variant conformations at water–mineral interfaces: A molecular modeling investigation

Amy L. Pochodylo, Thalia G. Aoki, Ludmilla Aristilde*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations


Microcystins (MCs) are potent toxins released during cyanobacterial blooms. Clay minerals are implicated in trapping MCs within soil particles in surface waters and sediments. In the absence of molecular characterization, the relevance of previously proposed adsorption mechanisms is lacking. Towards obtaining this characterization, we conducted Monte Carlo simulations combined with molecular dynamics relaxation of two MC variants, MC-leucine-arginine (MC-LR) and MC-leucine-alanine (MC-LA), adsorbed on hydrated montmorillonite with different electrolytes. The resulting adsorbate structures revealed how MC conformations and aqueous conditions dictate binding interactions at the mineral surface. Electrostatic coupling between the arginine residue and a carboxylate in MC-LR excluded the participation of arginine in mediating adsorption on montmorillonite in a NaCl solution. However, in a CaCl2 solution, the complexation of Ca by two carboxylate moieties in MC-LR changed the MC conformation, which allowed arginine to mediate electrostatic interaction with the mineral. By contrast, due to the lack of arginine in MC-LA, complexation of Ca by only one carboxylate in MC-LA was required to favor Ca-bridging interaction with the mineral. Multiple water-bridged H-bonding interactions were also important in anchoring MCs at the mineral surface. Our modeling results offer molecular insights into the structural and chemical factors that can control the fate of MCs at water-mineral interfaces.

Original languageEnglish (US)
Pages (from-to)166-174
Number of pages9
JournalJournal of Colloid And Interface Science
StatePublished - Oct 15 2016


  • Adsorption
  • Algal toxins
  • Environmental partitioning

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Biomaterials
  • Colloid and Surface Chemistry


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