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Cation-binding to biomolecules

Cation-binding to biomolecules,10.1007/BF00548288,Theoretical Chemistry Accounts,David Perahia,Alberte Pullman,Bernard Pullman

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Cation-binding to biomolecules   (Citations: 10)
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Ab initio SCF computations indicate that Mg2+ should bind essentially to the oxygen atoms of uracil, the remaining part of the base being rather repulsive towards such an interaction. The Coulombic component predominates in the interaction, the essential feature of which may thus be deduced from the study of the molecular electrostatic potential of uracil. These ab initio results contradict an earlier CNDO prediction that the binding of uracil and Mg2+ should occur preferentially at the C5=C6 double bond of the base. It is shown that the CNDO result is an artifact due to an exaggeration by this method of the charge transfer between the ligand and the cation. The small amount of available experimental data seem in favor of the ab initio results.
Journal: Theoretical Chemistry Accounts - THEOR CHEM ACC , vol. 42, no. 1, pp. 23-31, 1976
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