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Theoretical Inversion of Amino Acids (Alanine and Aspartic Acid) by Semi-Empirical Methods
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Theoretical Inversion of Amino Acids (Alanine and Aspartic Acid) by Semi-Empirical Methods

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Abstract:

The inversion reaction coordinate of free amino acids (alanine, aspartic acid) have been computationally calculated by semi-empirical methods AM1. A transition state for free alanine and aspartic acid were obtained as a three membered ring in which the α-C-H and α-C-CH3 are slightly elongated, 1.2 and 2.17 Å respectively in the alanine transition state. The activation energy of alanine is 77.52 kcal/mol in the gas phase and 76.66 kcal/mol in aqueous phase, and for aspartic acid is 54.87 kcal/mol in the gas phase and 50.86 kcal/mol in aqueous phase.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 12)
Pages:
37-44
DOI:
https://doi.org/10.18052/www.scipress.com/ILCPA.12.37
Citation:
M. E. Mohamed, "Theoretical Inversion of Amino Acids (Alanine and Aspartic Acid) by Semi-Empirical Methods", International Letters of Chemistry, Physics and Astronomy, Vol. 12, pp. 37-44, 2013
Online since:
April 2013
Authors:
Musa E. Mohamed
Keywords:
Alanine, AM1, Aspartic, Inversion, Semi-Empirical Methods
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Distribution:
Open Access

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This work is licensed under a
Creative Commons Attribution 4.0 International License

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