Development of an AMBER-Compatible Force Field for Gold Nanoclusters Protected by N‑Heterocyclic Carbenes

TL;DR

This paper introduces a new force field for simulating gold nanoclusters protected by NHCs, enabling better understanding of their biomedical potential.

Contribution

A new AMBER-compatible force field for NHC-protected gold nanoclusters is developed and validated.

Findings

The new force field parameters are validated using DFT-based analyses.

The force field enables predictive modeling of NHC-protected AuNCs' optical properties.

Ligand rigidity is correlated with optical behavior in a case study.

Abstract

N-Heterocyclic carbene (NHC)-protected
gold nanoclusters
(AuNCs) have emerged as promising candidates for biomedical applications
due to their high stability and strong photoluminescence. However,
their integration into atomistic molecular dynamics (MD) simulations,
which facilitates an understanding of their behavior in biological
environments, has been hindered by the lack of reliable force field
parameters. Here, we present a new set of parameters for classical
MD simulations of NHC-protected AuNCs, fully compatible with the AMBER
force field. Validated through density functional theory (DFT)-based
analyses and applied in a case study correlating ligand rigidity to
optical properties, this work opens the door to predictive modeling
and rational design of NHC-protected AuNCs for biomedical uses.

Figures