NMR and Solvent Effect Study on the Active Site of Oxidized Azurin
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
K. Shahanipour
1
(-)
T. Nejad Salari
2
(-)
F. Mollaamin
3
(-)
M. Monajjemi
4
(-)
کلید واژه: Antrim NMR parameters, Blue copper protein: Solvent e,
چکیده مقاله :
We have evaluated the NMR shielding tensors for active site of oxidized ayurin Azurin is classified to atype I copper protein with ET functionality. We have computed NMR shielding tensor at .133LYP and IDlevels 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 ofsolvent properties from thc point of view of polarity as well as hydrogen bonding inleraction,The NNWshielding tensors were calculated using the :CIAO and CSOT methods. Our results reveal that NIvMchemical 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 Cuatom whereas file smallest one belonged to DMSO. It is interesting to note that the opposite trend havebeen observed for asymmetry parameters OffAlso, calculations at the HF in CSGT and GIA0 methods have shown bat molecular geometry andshielding properties an better than the other methods. laIlLYR in CIAO mid CSGT methods.
