Formation of carnosine - an ab initio study

Authors

  • Roman Boča University of SS Cyril and Methodius in Trnava
  • Beata Vranovičová University of SS Cyril and Methodius in Trnava

DOI:

https://doi.org/10.36547/nbc.1010

Keywords:

Keywords, histidine, beta alanine, ab initio calculations, molecular properties, equilibrium constant, carnosine

Abstract

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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Published

2021-11-30

How to Cite

Boča, R., & Vranovičová, B. (2021). Formation of carnosine - an ab initio study . Nova Biotechnologica Et Chimica, 20(2), e1010. https://doi.org/10.36547/nbc.1010

Issue

Section

Research Articles
Received 2021-06-11
Accepted 2021-09-08
Published 2021-11-30