Formation of carnosine - an ab initio study
Keywords:Keywords, histidine, beta alanine, ab initio calculations, molecular properties, equilibrium constant, carnosine
Formation of carnosine from histidine and b-alanine is studied by ab initio MO-LCAO-SCF method followed by the perturbative configuration interaction (MP2) in vacuo. After the full geometry optimization at the SCF level, the molecular properties were evaluated and followed by the vibrational-rotational analysis. Consequently, the energy, entropy and free energy were evaluated for the reactants and products of the reaction histidine + beta-alanine = carnosine + H2O and finally the equilibrium constant was enumerated.
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Copyright (c) 2021 Roman Boča, Beata Vranovičová
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