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Korean Society for Biochemistry and Molecular Biology (생화학분자생물학회)
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Theoretical Investigation of the Triphosphate Forms of Azidothymidine and Thymidine

  • Arissawa, Marcia (Departamento de Quimica, Pontificia Universidade Catolica do Rio de Janeiro-Rua Marques de Sao Vicente) ;
  • Felcman, Judith (Departamento de Quimica, Pontificia Universidade Catolica do Rio de Janeiro-Rua Marques de Sao Vicente) ;
  • Herrera, Juan Omar Machucca (Departamento de Quimica Inorganica, Universidade Federal do Estado do Rio de Janeiro-Ilha do Fundao)
  • Received : 2002.02.21
  • Accepted : 2002.04.16
  • Published : 2003.05.31
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Abstract

In this paper we investigate (using AM1 semi-empirical as well as HF methods at the STO-3G, 3-21G, 6-31G, 6-$31G^*$ and 6-31+$G^{**}$ level) the conformations, geometrical parameters, Mulliken charges, and solvation effects of the triphosphate form of AZT (AZTTP), as well as the thymidine nucleotide (dTTP) structure. Our calculated geometrical parameters and Mulliken charges, with and without solvation effects, are correlated with recent experimental results.

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References

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