Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin.

ABSTRACT: 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

SUBMITTER: Brancolini G 

PROVIDER: S-EPMC6719018 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature