Being non-polar residues, valine (V) and leucine (L) does not change the electrostatic and polar environment of the active site, and at the same time, these mutations increase the rigidity of the active site due to elongated side chains vis-à-vis Alanine (A). This extra "filling" of the active site is necessary for enantioselectivity. Thus, the smart bioengineering which enhances the C-H amination is efficiently decoded by the MD simulation.