The aminolysis and the effect of water on the aminolysis processes of n-methyl β-sultam have been studied using density functional theory (DFT) method at the B3LYP/6-31G* level. The stationary structures and energies have been investigated for both reactions to find two different reaction channels. Specific and general solvent effects have been evaluated and the most favored pathway was found. The presence of solvent disfavors the reaction, whereas the participation of water in the aminolysis reaction plays a positive role and reduces the activation energy greatly. All transition states in the assisted aminolysis are 35-70 kJ/mol lower than those for the non-assisted reaction.
The structural and binding properties of diatomic molecules CO, NO and O 2 to P450 heme were investigated in two different models (labeled as M1 and M2) using density functional method at the B3LYP/6-31G(d) level. The effects of the serine residue near diatomic molecules XO were considered in the model M2. The results show that the serine residue near the heme enforced the binding of XO to heme. Frequency analysis indicates that the stretching vibrational frequency decreased as CO, NO, and O 2 complex with heme.
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