title: Theoretical investigation of the triphosphate forms of azidothymidine and thymidine.
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.
authors.affiliation: Departamento de Quimica, Pontificia Universidade Catolica do Rio de Janeiro-Rua Marques de Sao Vicente 225, Gavea, Rio de Janeiro, Brazil. marissawa@bio.fiocruz.br
authors.forename: Marcia
authors.initials: M
authors.lastname: Arissawa
authors.forename: Judith
authors.initials: J
authors.lastname: Felcman
authors.forename: Juan Omar Machucca
authors.initials: JO
authors.lastname: Herrera
mesh_terms: D054306:Dideoxynucleotides; D008962:Models, Theoretical; D013237:Stereoisomerism; D013942:Thymine Nucleotides / Q000737:chemistry*; D015215:Zidovudine / Q000031:analogs & derivatives* / Q000737:chemistry*
chemical_list: D054306:Dideoxynucleotides; D013942:Thymine Nucleotides; D015215:Zidovudine; C052873:zidovudine triphosphate; C024157:thymidine 5'-triphosphate