Understanding of interactions between proteins and grafted hydrophilic polymer layers is crucial in the search for antifouling materials. Experimental techniques often use an external force that pushes a protein against the polymer-coated surface, which differs from the situation in living systems. The comparison of both setups using atomistic molecular dynamics simulations is provided in this work. Poly(ethylene oxide) (PEO) chains grafted onto graphene at different grafting densities interact with a fragment of C1q protein. At the lowest grafting density, contradictory outcomes are achieved, attributed to the restricted space of C1q near the grafted PEO layer. The most favorable interactions between C1q and the PEO layer are obtained for the medium grafting density. The secondary structure of C1q undergoes changes during its interactions with the PEO layer, including destabilization of β-sheets and formation of 310-helices. The orientation of C1q anchored to graphene also affects the interactions with the PEO layer.

Department of Chemistry and Biochemistry University of Porto Rua do Campo Alegre 687 4168 007 Porto Portugal

IT4Innovations VSB─Technical University of Ostrava 17 listopadu 2172 15 708 00 Ostrava Poruba Czech Republic

Polymer Institute Slovak Academy of Sciences Dúbravská cesta 9 845 41 Bratislava Slovakia

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