The interaction between a small molecule and a nanoparticle surface is highly dependent on the chemical nature and structure of the surface - simply rearranging the atoms on the surface may dramatically alter whether a molecule adsorbs or prefers to remain in solution. Acquiring this information experimentally is highly challenging and so we employ computational techniques to provide this information. By simulating the motion of the molecule close to the nanoparticle surface through numerical molecular dynamics techniques, we obtain details on whether the molecule adsorbs to the surface, and if so how strongly, while taking into account the precise structure and the conditions involved.
Representative publications:
1. (opens in a new window)A multiscale model of protein adsorption on a nanoparticle surface. D Power, I Rouse, S Poggio, E Brandt, H Lopez, A Lyubartsev, V Lobaskin. Modelling and Simulation in Materials Science and Engineering 27 (8), 084003 (2019).
2. (opens in a new window)First principles characterisation of bio–nano interface. I Rouse, D Power, EG Brandt, M Schneemilch, K Kotsis, N Quirke, AP. Lyubartsev, V Lobaskin. Physical Chemistry Chemical Physics 23 (24), 13473-13482 (2021)
3. (opens in a new window)Multiscale modeling of bio-nano interactions of zero-valent silver nanoparticles. J Subbotina, V Lobaskin. The Journal of Physical Chemistry B 126 (6), 1301-1314 (2022)