Abstract
The hydration scheme of the bases of the nucleic acids, leading to a representation of their first hydration shell, was computed using the overlap multipole procedure. The shell involves five, four, four and three “bound” water molecules in G, A, C and T respectively. The formation of the base pairs displaces one water molecule in the A-T pair and four water molecules in the G-C pair from the hydration shell. The hydration produces a destabilization of the pairing energy in comparison to the binding in vacuo, greater for the G-C pair than for the A-T pair. There remains nevertheless an appreciable residual affinity for inter-base hydrogen bonding in water.
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Pullman, B., Miertus, S. & Perahia, D. Hydration scheme of the purine and pyrimidine bases and base-pairs of the nucleic acids. Theoret. Chim. Acta 50, 317–325 (1979). https://doi.org/10.1007/BF00551339
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DOI: https://doi.org/10.1007/BF00551339