title: Coarse-grained model of adsorption of blood plasma proteins onto nanoparticles.
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.
authors.affiliation: Complex and Adaptive Systems Laboratory, School of Physics, University College Dublin, Belfield, Dublin 4, Ireland.
authors.forename: Hender
authors.initials: H
authors.lastname: Lopez
authors.affiliation: Complex and Adaptive Systems Laboratory, School of Physics, University College Dublin, Belfield, Dublin 4, Ireland.
authors.forename: Vladimir
authors.initials: V
authors.lastname: Lobaskin
mesh_terms: D000327:Adsorption; D001798:Blood Proteins / Q000737:chemistry*; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D053758:Nanoparticles / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D001798:Blood Proteins