Analytical potentials fromabinitiocomputations for the interaction between biomolecules. V. The phosphate group in nucleic acids

摘要

Analytical atomhyphen;pair potentials are obtained fromabinitioSCFndash;LCAOndash;MO computations for the ndash; (PO4ndash;CH2)minus;ndash; group that characterizes part of the repeating unit of nucleic acids. To ensure that the ndash; (PO4minus;CH2)minus;ndash; 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.