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1.3 PHYSICAL SCIENCES, Particles and fields physics, Fluids and plasma physics
A large number of low-resolution models have been proposed in the last decades to reduce the computational cost of molecular dynamics simulations for bio-nano systems, such as those involving the interactions of proteins with functionalized nanoparticles (NPs). For the proteins, “minimalist” models at the one-bead-per residue (Cα-based) level and with implicit solvent are well established. For the gold NPs, widely explored for biotechnological applications, mesoscale (MS) models treating the NP core with a single spheroidal object are commonly proposed. In this representation, the surface details (coating, roughness, etc.) are lost. These, however, and the speciﬁcity of the functionalization, have been shown to have fundamental roles for the interaction with proteins. We presented a mixed-resolution coarse-grained (CG) model for gold NPs in which the surface chemistry is reintroduced as superﬁcial smaller beads. We compared molecular dynamics simulationsoftheamyloid β2-microglobulinrepresentedattheminimalistlevelinteractingwithNPs represented with this model or at the MS level. Our ﬁnding highlights the importance of describing the surface of the NP at a ﬁner level as the chemical-physical properties of the surface of the NP are crucial to correctly understand the protein-nanoparticle association.
Brancolini, G. et al (2019) Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin, Int. J. Mol. Sci. 2019, 20, 3866; doi:10.3390/ijms20163866