The self-assembly of a monolayer of ligands on the surface of noble metal nanoparticles allows the realization of ordered and complex molecular structures, with applications that span from materials science and electronics, to bioimaging, nanomedicine, and even catalysis. In this context, we use extensive MD simulations to analyze the dynamics of differently functionalized monolayer-protected gold nanoparticles. We will introduce NanoModeler, which is the first platform to automate and standardize the construction and parametrization of realistic models for atomistic simulations of gold NPs and gold nanoclusters. We will also show that MD simulations have revealed how functionalized coating thiols can self-organize to form transient pockets in the nanoparticle’s monolayer, which can explain the selectivity and sensitivity observed for different organic analytes in NMR chemosensing experiments. Our findings and current efforts advocate for the rational design of tailored coating groups to form specific recognition binding sites on monolayer-protected gold nanoparticles.

Monolayer protected gold nanoparticles, on the move!

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.