Year: 2015
Type: article
Abstract: We present a coarse-grained model for evaluation of interactions of globular proteins with nanoparticles (NPs). The protein molecules are represented by one bead per aminoacid and the nanoparticle by a homogeneous sphere that interacts with the aminoacids via a central force that depends on the nanoparticle size. The proposed methodology is used to predict the adsorption energies for six common human blood plasma proteins on hydrophobic charged or neutral nanoparticles of different sizes as well as the preferred orientation of the molecules upon adsorption. Our approach allows one to rank the proteins by their binding affinity to the nanoparticle, which can be used for predicting the composition of the NP-protein corona. The predicted ranking is in good agreement with known experimental data for protein adsorption on surfaces.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4936908
Authors: Hender Lopez, Vladimir Lobaskin
Institution: University College Dublin
Language: English
Subfield: Surfaces, Coatings and Films
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: European Commission
OpenAlex ID: W2196101075