Figure depicts a representative snapshot from the MD simulations and highlights the pro-R and pro-S hydrogens. Figure shows the evolution of distances of these hydrogens from the reactive N1 atom of the oxidant. It is therefore apparent that the pro-R hydrogen is significantly closer to N1 compared with the pro-S hydrogen. We further calculated the Boltzmann population of the pro-R and pro-S distances over the entire 300 ns as shown in Figure . Using Figure , it is quite clear that the pro-R(H) is populated close to the region of 3 Å for most of the simulation time while pro-S(H) stays at 5-6 Å distance from N1. This prediction of enantioselectivity of pro-R(H) is in good agreement with the experimental observation of Arnold et. al.