ReaxFF strikes back: the return of the gold nanoparticles

10 June 2019

Their delivery power awakens

In a recent combined experimental and computational study, it was shown that ReaxFF can realistically describe functonalized gold nanoparticles to understand and predict antibiotic release. This proves great promise for simulations to aid the further development of controlled nanoparticle delivery of in situ drug release.

In situ drug release from gold nanoparticles, modeled by ReaxFF
Modeling the behavior of functionalized gold nanopartices with conjugated chitosan–gentamicin molecules in water solution to investigate the structural and dynamic effects of matrix embedding on the antibacterial activity of the antibiotic and the mechanism of drug release. System size: approximately 200000 atoms (water molecules: 40000). In the picture: citrate (brown-red molecules), chitosan (light blue molecules) and gentamicin (green molecules).

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S. Monti, J. Jose, A. Sahajan, N. Kalarikkal, and S. Thomas, Structure and dynamics of gold nanoparticles decorated with chitosan–gentamicin conjugates: ReaxFF molecular dynamics simulations to disclose drug delivery, Phys. Chem. Chem. Phys. (2019)

Key concepts