Even using our UnitedAtom methodology, there are limits on how quickly the adsorption of a single protein to an NP can be evaluated. For a realistic corona -- which may contain hundreds of proteins or small molecules and develop over thousands of adsorption events -- we must therefore employ a different approach to reach the timescales required to chart the evolution of the corona over an extended period of time. To this end, we have developed a hard-sphere model of corona formation for spherical and cylindrical nanoparticles which can map UnitedAtom output onto simplified representations of each protein, then simulate the evolution of the corona over an extended period of time.
Representative publications:
1. (opens in a new window)A hard-sphere model of protein corona formation on spherical and cylindrical nanoparticles. I Rouse, V Lobaskin. Biophysical Journal 120 (20), 4457-4471 (2021)
2. (opens in a new window)Multiscale modelling of biomolecular corona formation on metallic surfaces. P Mosaddeghi Amini, I Rouse, J Subbotina, V Lobaskin. Beilstein Journal of Nanotechnology 15, 215-229 (2024)
3. (opens in a new window)Computational prediction and experimental analysis of the nanoparticle-protein corona: Showcasing an in vitro-in silico workflow providing FAIR data. I Hasenkopf, R Mills-Goodlet, L Johnson, I Rouse, M Geppert, A Duschl, et al. Nano Today 46, 101561 (2022).