Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation
Figure 4
(a) The energy difference of 2p orbitals of S atom of Met121 between models I and II is small. (b) In contrast, the energy difference of 2p orbitals of O atom (the backbone) of Gly45 between models I and II is larger. (c) The MO which is mostly occupied by 2p orbital of S atom of Met121 is shown (stereoview). (d) The MO which is highly occupied by the peptide group of Gly45 is shown (stereoview).
