NMR and Solvent Effect Study on the Active Site of Oxidized Azurin

Document Type : Research Paper




We have evaluated the NMR shielding tensors for active site of oxidized ayurin Azurin is classified to a
type I copper protein with ET functionality. We have computed NMR shielding tensor at .133LYP and ID
levels by usum 6-3IG basis set in the gas phase and in different solvents such as water, HMSO,
Nitromethane, methanol, ethanol, acetone ,dicholoroethane. These solvents represent a wide range of
solvent properties from thc point of view of polarity as well as hydrogen bonding inleraction,The NNW
shielding tensors were calculated using the :CIAO and CSOT methods. Our results reveal that NIvM
chemical shielding parameters are strongly affected by inducing different solvent media Regarding to our graphs of ow, , tau do, i.I versus a. the largest cru, values obtained in ethanol and water for Cu
atom whereas file smallest one belonged to DMSO. It is interesting to note that the opposite trend have
been observed for asymmetry parameters Off
Also, calculations at the HF in CSGT and GIA0 methods have shown bat molecular geometry and
shielding properties an better than the other methods. laIlLYR in CIAO mid CSGT methods.