Solvent effects on electronic structure of active site of azurin by polarizable continuum model
نویسندگان
چکیده
منابع مشابه
NMR and Solvent Effect Study on the Active Site of Oxidized Azurin
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 of...
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nmr and solvent effect study on the active site of oxidized azurin
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 of...
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ژورنال
عنوان ژورنال: Polyhedron
سال: 2005
ISSN: 0277-5387
DOI: 10.1016/j.poly.2005.03.140