Theoretical Inversion of Amino Acids (Alanine and Aspartic Acid) by Semi-Empirical Methods
2013 ◽
Vol 12
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pp. 37-44
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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.
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2013 ◽
Vol 15
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pp. 1-17
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1996 ◽
Vol 44
(1)
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pp. 43-48
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1978 ◽
Vol 234
(4)
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pp. F325-F331
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