Need for AINR-based simulations (vs. laboratory experimentation)

The Results section of this [paper](https://doi.org/10.1021/acscentsci.9b00520) related to *ab initio* molecular dynamics states that "16 $\ce{H\_2O}$ and 15 $\ce{HCN}$ molecules were taken together, and the system was allowed to evolve for 750 ps" in order to find pathways for RNA precursors. The question might be naive but, what is the need of such a complex and expensive simulation if water and hydrogen cyanide can be mixed in the laboratory and study what results from this homogeneous mixture? Is it environmental conditions, or the temporal resolution of the study what matters here?


