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

• Autorzy: Mohamed M. E.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

inversion; alanine; aspartic; semi-empirical methods; AM1

• Wydawca: Przedsiębiorstwo Wydawnictw Naukowych "DARWIN"
• Czasopismo: International Letters of Chemistry, Physics and Astronomy
• Rocznik: 2013
• Tom: Vol. 7, iss. 1
• Strony: 37--44
• Opis fizyczny: Bibliogr. 14 poz., rys., tab.

Twórcy

autor

Mohamed M. E.

• Department of Chemistry, College of Applied and Industrial Sciences, University of Bahri, Khartoum State, Khartoum, Sudan

Bibliografia

• [1] Helfman P. M., Bada, J. L., Nature 262 (1976) 279-28.
• [2] Masters P. M., Bada J. L., Zigler J. S. Jr., Nature 268 (1977) 71-73.
• [3] Powell J. T., Vine N., Crossman M., Atherosclerosis 97 (1992) 201-208.
• [4] Johnson B. J., Miller G. H., Archaeometry 39 (2), (1997) 265-287.
• [5] Rutter N. W., Blackwell B., Geological Association of Canada (1995) 125-164.
• [8] Bada J. L., Schroeder R. A., Die Naturwissenschaften 62 (1975) 71-79.
• [7] Smith G. G., Evans R. C., Biogeochemistry of Amino Acids, New York: John Wiley and Sons. (1980) 257-282.
• [8] Ebbers E. J., Ariaans G. J. A., Houbiers J. P. M., Bruggink A., Zwanenburg B, Tetrahedron 53 (1997) 9417-9476.
• [9] Neuberger A., Advances in Protein Chemistry, New York: Academic Press, 4 (1948) 297-383
• [10] Bada J. L., Shou M. Y., Biogeochemistry of Amino Acids, New York, John Wiley and Sons, (1980) 235-255.
• [11] Bada J. L., Interdisciplinary, Science Reviews 7(1) (1982) 30-46.
• [12] Liardon R., Ledermann S., Journal of Agricultural and Food Chemistry 34 (1986) 557-565.
• [13] Smith G. G., Williams K. M., Wonnacott D. M., The Journal of Organic Chemistry, 43(1)(1978) 1-5.
• [14] Wonnacott D. M., PhD thesis, Utah State University, 1979.