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Issue 4, 2015
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Modelling the interaction processes between nanoparticles and biomacromolecules of variable hydrophobicity: Monte Carlo simulations

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Abstract

The conformational properties and formation of a complex between a weak flexible biomacromolecule chain of variable hydrophobicity and one negatively charged nanoparticle in the presence of explicit counterions are investigated here using Monte Carlo simulations. The influence of the charge distribution and hydrophobicity, monomer distribution of the chain as well as the pH of the solution are systematically investigated. It is shown that the isolated chain conformations, built with random and block distribution of carboxylic, amino and hydrophobic groups, are the result of the subtle competition between intrachain attractive and repulsive electrostatic interactions as well as intrachain attractive short-range interactions due to hydrophobic properties. Extended conformations are found at low and high pH and folded conformations at physiological pH when hydrophilic and block polymer chains are considered. On the other hand, hydrophobic chain conformations do not show pH dependency and remain folded. The intrachain attractive electrostatic interactions clearly promote the deprotonation of carboxylic groups at low pH and the protonation of amino groups at high pH with higher efficiency for hydrophilic chains. The additional set of electrostatic interactions due to the presence of one negatively charged nanoparticle limits the deprotonation of carboxylic groups at low pH. Moreover, the attractive interactions between the biomacromolecule and the nanoparticle allow to observe the formation of a complex considering intermediate and hydrophilic chains even close to the chain isoelectric point due to the charge inhomogeneity distribution. Hydrophobic chain segments are not affected by the presence of the nanoparticle and remain desorbed. In all cases, the presence of one nanoparticle influences the biomacromolecule structures and acid/base properties, leading to more stretched conformations.

Graphical abstract: Modelling the interaction processes between nanoparticles and biomacromolecules of variable hydrophobicity: Monte Carlo simulations

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Publication details

The article was received on 25 Mar 2015, accepted on 24 Jun 2015 and first published on 24 Jun 2015


Article type: Paper
DOI: 10.1039/C5EN00054H
Citation: Environ. Sci.: Nano, 2015,2, 327-339
  • Open access: Creative Commons BY license
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    Modelling the interaction processes between nanoparticles and biomacromolecules of variable hydrophobicity: Monte Carlo simulations

    F. Carnal, A. Clavier and S. Stoll, Environ. Sci.: Nano, 2015, 2, 327
    DOI: 10.1039/C5EN00054H

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