Dopamine-Decorated TiO₂ Nanoparticles in Water: A QM/MM vs an MM Description.

ABSTRACT: Nanoparticle functionalization is a modern strategy in nanotechnology to build up devices for several applications. Modeling fully decorated metal oxide nanoparticles of realistic size (few nanometers) in an aqueous environment is a challenging task. In this work, we present a case study relevant for solar-light exploitation and for biomedical applications, i.e., a dopamine-functionalized TiO₂ nanoparticle (1700 atoms) in bulk water, for which we have performed an extensive comparative investigation with both MM and QM/MM approaches of the structural properties and of the conformational dynamics. We have used a combined multiscale protocol for a more efficient exploration of the complex conformational space. On the basis of the results of this study and of some QM and experiment

SUBMITTER: Siani P 

PROVIDER: S-EPMC7735700 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature