Building minimalist models for functionalized metal nanoparticles

Metal nanoparticles (NPs) have been recently proposed for an increasing number of applications in nano-medicine (Vlamidis and Voliani, 2018) and nanotechnology (Chen et al., 2015). For instance, gold NPs (Alex and Tiwari, 2015) allow covalent versatile functionalization via thiol chemistry (Hakkinen, 2012) with different biomolecules or functional groups to selectively favor interactions with proteins or other specific components of the cell milieu. In particular, thiol-protected gold NPs functionalized with phenyl groups, Au25L-18 (L = S(CH2)2Ph) were considered capable of interfering with protein aggregation, and therefore viewed as possible therapeutic agents against degenerative diseases due to amyloid fibrils accumulation (Brancolini et al., 2014, 2018; Marcinko et al., 2017; Torsten et al., 2018). The optimization of the size and decoration of the NP for therapy can benefit from computer simulations exploring aggregation in different environmental conditions (relative concentration, temperature, ionic strength). However, such extremely large time and size scale simulations call for the use of super-atomistic representations (low resolution or coarse grained--CG--models) (Brancolini and Tozzini, 2019)...