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Ab initio molecular electrostatic potentials

Guanine compared to adenine

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Abstract

The ab initio isopotential map of guanine is given and compared to that of adenine.

It shows that in contrast to the situation in adenine, the most basic site of guanine is N7 with a secondary potential minimum at O6. These results as well as those concerning the secondary out-of-plane attractive regions over the NH2 group and C8 H bonds of the two molecules are discussed in connection with the available experimental knowledge concerning the bonding of alkylating carcinogens and mutagens.

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Authors and Affiliations

  1. Laboratorio di Chimica Quantistica ed Energetica Moleculare del CNR, Pisa

    Rossana Bonnaccorsi, Eolo Scrocco & Jacopo Tomasi

  2. Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Théorique, associé au CNRS, Paris

    Alberte Pullman

Authors
  1. Rossana Bonnaccorsi
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  2. Eolo Scrocco
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  3. Jacopo Tomasi
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  4. Alberte Pullman
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Bonnaccorsi, R., Scrocco, E., Tomasi, J. et al. Ab initio molecular electrostatic potentials. Theoret. Chim. Acta 36, 339–344 (1975). https://doi.org/10.1007/BF00549697

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  • DOI: https://doi.org/10.1007/BF00549697

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