Titanium dioxide (TiO2) nanoparticles are found in an array of consumer and industrial products, and human exposure to these nanoparticles involves interaction with biological membranes. To understand the effect of the membrane lipid composition on bilayer perturbation by TiO2. To this end, we performed all-atom molecular dynamics simulations to investigate the interaction of a nanosized TiO2 particle with two model bilayers differing only in their head group composition: the zwitterionic DOPC, which is overall charge neutral containing negatively charged phosphate and positively charged choline in its head, and DOPG, which is overall anionic containing negatively charged phosphate and neutral glycerol. The nanoparticle adheres to both bilayers causing a negative curvature on their top leaflet. However, the deformation for DOPG was more pronounced than for DOPC. We observed a non-uniform response of the bilayers: the orientational order of the lipids near the nanoparticle decreases, while that of the lipids away from the nanoparticle increases. The overall thickness and bending modulus of DOPG increased upon contact with the nanoparticle, while the average structural and mechanical properties of DOPC remain unchanged, partly due to the its inherent stronger mechanical properties of DOPC. The above findings suggest regions of biological membranes populated by anionic lipids will be more susceptible to perturbation by TiO2 nanoparticles than zwitterionic-rich regions.

Atomistic molecular dynamics study of titanium dioxide adhesion to lipid bilayers

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.