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Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles – a Patchy-Protein Model

preprint
submitted on 29.05.2018 and posted on 30.05.2018 by Raphael M. Peltzer, Hima Bindu Kolli, Achim Stocker, Michele Cascella

We describe the mechanism of self-aggregation of α-tocopherol transfer protein into a spherical nano-cage employing by Monte Carlo simulations. The protein is modelled by a patchy coarse-grained representation, where the protein-protein interfaces, determined in the past by x-ray diffraction, are represented by simplified two-body interaction potentials. Our results show that the oligomerization kinetics proceeds in two steps, with the formation of meta-stable trimeric units, and the subsequent assembly into the spherical aggregates. Data are in agreement with experimental observations regarding the prevalence of different aggregation states at specific ambient conditions. Finally, our results indicate a route for the experimental stabilization of the trimer, crucial for the understanding of the physiological role of such aggregates in vitamin E body trafficking.

Funding

Research Council of Norway, grant n. 262695; EU Marie S.-Curie IF grant n. 704491

History

Email Address of Submitting Author

michele.cascella@kjemi.uio.no

Email Address(es) for Other Author(s)

r.m.peltzer@kjemi.uio.no h.b.kolli@kjemi.uio.no achim.stocker@dcb.uio.no

Institution

University of Oslo

Country

Norway

ORCID For Submitting Author

0000-0003-2266-5399

Declaration of Conflict of Interest

No conflict

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