ReaxFF strikes back: the return of the gold nanoparticles
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.
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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 conceptsnanoscience pharma ReaxFF