(676a) Protein Corona Formation Studied with Multiscale Simulations

Understanding protein corona formation at the molecular level is essential to various applications such as drug delivery and biomolecule-detection. In this work, we studied ovispirin-1 and lysozyme protein coronas on bare gold and silver nanoparticles by employing hybrid coarse grained and all atom molecular dynamics simulation. Our study shows that protein corona formation is governed by not only protein–surface but protein–protein interactions, as well as the surface hydrophobic effect have significant contributions. The post corona structure was found to be highly dependent on protein types and the size of nanoparticles. The decrease in nanoparticle size leads to more angular degrees of freedom for protein adsorption orientation which also varies based on the nanoparticle in use. Subsequent atomistic molecular dynamics simulations demonstrates the loss of secondary structure of ovispirin after corona formation and the heterogeneity of its local structure.