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Ukr Biokhim Zh (1999). 2010 Nov-Dec;82(6):76-86.

[Quantum-mechanical conformational analysis of the 5'-thymidilic acid molecule].

[Article in Ukrainian]


The conformational analysis of the DNA structural unit--the nucleotide with thymine base and electroneutral phosphate group at 5'-position-has been carried out with the applied quantum mechanics methods at the MP2/6-311++G(d,p) // B3LYP/6-31G(d,p) theory level. As many as 660 conformations with relative Gibbs energies under standard conditions from 0 to 11.1 kcal/mole have been found. Among them, six conformations are similar to the structure of the nucleotide of AI-DNA, one--to AII- and seven--to the DNA in BI-form. The lowest Gibbs energy among the DNA-like conformations (deltaG = 2.7 kcal/mole) belongs to BI-DNA-like structure. It is shown that the glycoside chemical bond is the most labile one. The role of intramolecular CH...O hydrogen bonds in formation of the 5'-thymidilic acid molecule structure is demonstrated.

[Indexed for MEDLINE]

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