The influence of backbone hydrogen bonds to the sulfur atom of the proximal thiolate (NH···S hydrogen bonds) on the formation of compound I in chloroperoxidase is investigated with DFT calculations. R
Normal Mode Analysis of A specices of Green Fluroescent Protein (GFP) computed using ONIOM-ME(B3LYP/6-31+G(d):AMBER) and ONIOM-EE(B3LYP/6-31+G(d):AMBER) along with vibrational transition dipole vector
