Ab initio calculations of phosphate mediated degradation of glucose in biological cell

Ab initio quantum mechanical calculations in Harte Fock (HF) 6-31G(d) levels for different intermediate species- glucose -6 phosphate (2), fructose- 6 phosphate(3), fructose 1,6-bis- hosphate(4) have been carried out along with the starting glucose(1) molecule to phosphate mediated degraded products of it - dihydroxy acetone phosphate and glyceraldehyde-3 phosphate intermediates. Chemical potential, hardness and softness, which are described as the global reactivity parameters, follow the positive trend in the phosphate mediated degradation pathway of glucose to two small intermediates - dihydroxy acetone phosphate and glyceraldehyde- 3 phosphate in biological cells. All calculations have been carried out for determination of energy of molecules in SCF level using water as solvent in the model, ICPM incorporated in Gaussian Programme package.