Magnesium hydrate complexes of nucleotides 5'-monophosphates(CMP, UMP, dTMP, AMP, GMP, IMP): Ab initio, SCRF

Author(s): Robabeh Sayyadi, Hassan Kefayati

The interaction of magnesium hydrates at the phosphate oxygen atoms of the nucleotides (CMP, UMP, dTMP, AMP, GMP, IMP) were studied at the Hartree-Fock level of Theory. We used LANL2DZ basis set for Mg and 6- 31g* basis set for other atoms. The basis set superposition error (BSSE) begins to converge for used Method/basis set. SCRF calculations have been performed at HF/6-31G* level and has proved useful in describing the effects of the solvent and the variations in zero point energies were considered in the calculations together with thermo chemical analysis at 298ï‚°K in order to obtain the entropic and free energy variation for the nucleotides and Magnesium Hydrate complexes of nucleotide 5ï‚¢-monophosphates.

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