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Nucleic Acids Research, 1977, Vol. 4, No. 9 3229-3238
© 1977

Articles

A theoretical study on the effect of "bound" water on the proton chemical shifts of the nucleic acid bases

Claude Giessner-Prettre, Femando Ribas Prado and Bernard Pullman

Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Théorique associé au C.N.R.S. 13, rue P. et M. Curie, 75005, Paris, France.

Received July 8, 1977. Computations are performed on the proton chemical shifts due to hydrogen bonding between the purine and pyrimidine bases of the nucleic acids and water molecules of their first hydration shell. The water molecules should produce measurable shifts essentially for protons of the bases located close to the site of interaction. For the imino protons of the bases G–N1H and U–N3H participating in hydrogen bonding, the calculated {Delta}{delta} is larger for the interaction of a base with a complementary base than for its interaction with water. Base pairing will thus produce a downfield shift in water but the measured {Delta}{delta} due to pairing in this solvent will be smaller than in an inert solvent. Also, the chemical shift difference between G–N1H and U–N3H in water will be larger if the molecules are engaged in pairs than if they are not.


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