Engineering Commons^™

A Multiscale Model Of Protein Adsorption On A Nanoparticle Surface, David Power, Ian Rouse, Stefano Poggio, Erik Brandt, Hender Lopez, Alexander Lyubartsev, Vladimir Lobaskin

Articles

We present a methodology to quantify the essential interactions at the interface between inorganic solid nanoparticles (NPs) and biological molecules. Our model is based on pre-calculation of the repetitive contributions to the interaction from molecular segments, which allows us to efficiently scan a multitude of molecules and rank them by their adsorption affinity. The interaction between the biomolecular fragments and the nanomaterial are evaluated using a systematic coarse-graining scheme starting from all-atom molecular dynamics simulations. The NPs are modelled using a two-layer representation, where the outer layer is parameterized at the atomistic level and the core is treated at the …