Artículos de revistas
Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
Fecha
2011-11Registro en:
Brandan, Silvia Antonia; Kalincsak, Ferenc; Pongor, Gabor; Ben Altabef, Aída; Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine; Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Archivos de Bioquímica, Química y Farmacia; XXi; 2; 11-2011; 101-123
0365 0871
CONICET Digital
CONICET
Autor
Brandan, Silvia Antonia
Kalincsak, Ferenc
Pongor, Gabor
Ben Altabef, Aída
Resumen
We have performed a force field calculation for the amino-oxo tautomer of 1, 5- dimethylcytosine at B3LYP/6-31G* level following the refinement and the scaling methodologies. Quantum mechanical calculations were carried out by using Density Functional Theory (DFT/B3LYP) methods with 6-31G* basis set. The force constants were scaled using the transferable scale factors of Rauhut and Pulay. The refined force constants obtained in terms of independent symmetry coordinates have been expressed in terms of simple valence internal coordinates.