Multiscale modeling of transferrins and bovine serum albumin adsorption on coated gold and silver nanoparticles: the role of coating density and protein’s glycosylation state.

Polymer-coated nanoparticles are commonly used as drug carriers in nanomedicine. Their uptake rates are modulated by the interactions with essential serum proteins such as transferrin and albumin. Understanding the control parameters of these interactions is crucial for improving the efficiency of the nanocarriers. In this work, we perform a computational study of protein adsorption onto polymer (PEG) coated gold and silver nanoparticles. The applied approach yielded the protein-nanoparticle adsorption rankings onto coated as a function of PEG grafting density, which were validated against previously reported experimental protein-nanoparticle binding constants. The UnitedAtom multiscale method also provides information on the preferred orientation of selected proteins immobilised on the surface of nanoparticles (nano-docking). The presented approach can be helpful for experimentalists working on the development of biosensors, nanocarriers, or other nanoplatforms where information on the preferred orientation of protein is crucial. It can also be used for fast pre-screening of various combinations of proteins, nanoparticles, and coatings (in silico bio nano assays).