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Theoretica chimica acta

, Volume 36, Issue 4, pp 339–344 | Cite as

Ab initio molecular electrostatic potentials

Guanine compared to adenine
  • Rossana Bonnaccorsi
  • Eolo Scrocco
  • Jacopo Tomasi
  • Alberte Pullman
Relationes

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.

Key words

Isopotentials Guanine Alkylating agents 

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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Rossana Bonnaccorsi
    • 1
  • Eolo Scrocco
    • 1
  • Jacopo Tomasi
    • 1
  • Alberte Pullman
    • 2
  1. 1.Laboratorio di Chimica Quantistica ed Energetica Moleculare del CNRPisa
  2. 2.Institut de Biologie Physico-ChimiqueLaboratoire de Biochimie Théorique, associé au CNRSParis

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