Computational approaches have been regarded as a useful tool to elucidate the mechanism of action of enzymes. Molecular mechanics itself can not predict the electron transfer which is the fundamental of organic reaction but the molecular dynamics simulation provide sufficient information considering the flexibility of protein during catalytic reaction. The  complementary method would be combined molecular mechanics/ quantum mechanics simulation (QM/MM)methods. With this approach, only the atoms responsible for enzymatic reaction in the catalytic region will be reared with quantum mechanics and the rest of the atoms were treated with molecular mechanics.