Deconstructing Electrostatics of Functionalized Metal Nanoparticles from Molecular Dynamics Simulations.

ABSTRACT: Gold nanoparticles (NPs) with different surface functionalizations can selectively interact with specific proteins, allowing a wide range of possible applications in biotechnology and biomedicine. To prevent their tendency to aggregate and to modulate their interaction with charged biomolecules or substrates (e.g., for biosensing applications), they can be functionalized with charged groups, introducing a mutual interaction which can be modulated by changing the ionic strength of the solvent. In silico modeling of these systems is often addressed with low-resolution models, which must account for these effects in the, often implicit, solvent representation. Here, we present a systematic conformational dynamic characterization of ligand-coated gold nanoparticles with different sizes,

SUBMITTER: Bini M 

PROVIDER: S-EPMC10544014 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature