Formation of carnosine - an ab initio study
Keyword(s):
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.
1983 ◽
Vol 87
(11)
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pp. 1839-1841
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1987 ◽
Vol 52
(1)
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pp. 6-13
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1985 ◽
Vol 120
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pp. 15-20
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1999 ◽
Vol 50
(7)
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pp. 697-704
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2011 ◽
Vol 115
(7)
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pp. 1264-1271
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2004 ◽
Vol 695-696
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pp. 203-210
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2011 ◽
Vol 346
(8)
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pp. 1047-1056
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