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Polymers 2016, 8(6), 203; doi:10.3390/polym8060203

Polypeptide-Nanoparticle Interactions and Corona Formation Investigated by Monte Carlo Simulations

University of Geneva, F.-A. Forel Institute, Environmental Physical Chemistry, 66 Boulevard Carl-Vogt, 1205 Geneva, Switzerland
Author to whom correspondence should be addressed.
Academic Editors: Christine Wandrey, Carlo Cavallotti and Paul Dubin
Received: 19 February 2016 / Revised: 11 May 2016 / Accepted: 12 May 2016 / Published: 25 May 2016
(This article belongs to the Collection Polyelectrolytes)
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Biomacromolecule activity is usually related to its ability to keep a specific structure. However, in solution, many parameters (pH, ionic strength) and external compounds (polyelectrolytes, nanoparticles) can modify biomacromolecule structure as well as acid/base properties, thus resulting in a loss of activity and denaturation. In this paper, the impact of neutral and charged nanoparticles (NPs) is investigated by Monte Carlo simulations on polypeptide (PP) chains with primary structure based on bovine serum albumin. The influence of pH, salt valency, and NP surface charge density is systematically studied. It is found that the PP is extended at extreme pH, when no complex formation is observed, and folded at physiological pH. PP adsorption around oppositely-charged NPs strongly limits chain structural changes and modifies its acid/base properties. At physiological pH, the complex formation occurs only with positively-charged NPs. The presence of salts, in particular those with trivalent cations, introduces additional electrostatic interactions, resulting in a mitigation of the impact of negative NPs. Thus, the corona structure is less dense with locally-desorbed segments. On the contrary, very limited impact of salt cation valency is observed when NPs are positive, due to the absence of competitive effects between multivalent cations and NP. View Full-Text
Keywords: Nanoparticle complexation; polypeptide adsorption; polypeptide corona; acid/base properties; Monte Carlo simulations Nanoparticle complexation; polypeptide adsorption; polypeptide corona; acid/base properties; Monte Carlo simulations

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Carnal, F.; Clavier, A.; Stoll, S. Polypeptide-Nanoparticle Interactions and Corona Formation Investigated by Monte Carlo Simulations. Polymers 2016, 8, 203.

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