Radial distribution functions (RDFs) were calculated as a function of the radial distance from the center of mass (COM) of the Au core, r. The radius of gyration, Rg(t), and the moment of inertia (MOI) vector autocorrelation function (ACF), C(t), were computed for the AuNP’s x, y and z axes as a function of time, and for explicitly mass weighted atoms (Figure 1, Supporting Information). Similarly, the rotational correlation function (Figure 2, Supporting Information) was evaluated as a function of time, and it shows a decaying trend during the 200 ns simulation.