Analytical potentials from a b i n i t i o computations for the interaction between biomolecules. V. The phosphate group in nucleic acids
- 15 April 1979
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 70 (8), 3726-3729
- https://doi.org/10.1063/1.437977
Abstract
Analytical atom‐pair potentials are obtained from ab initio SCF–LCAO–MO computations for the – (PO4–CH2)−– group that characterizes part of the repeating unit of nucleic acids. To ensure that the – (PO4−CH2)−– group is placed in a realistic environment, as terminal group we have included part of the sugar molecule present in nucleic acids. Isoenergy contour maps have been computed for the model compound. Using a Monte Carlo program we have considered small clusters of water surrounding the phosphate group. The obtained results allow a few tentative predictions concerning the structure of water in nucleic acids.Keywords
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