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Exploration of the full conformational space of N-acetyl-L-glutamate-N-methylamide

An ab initio and DFT study

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Abstract:

A conformational and electronic study on N-acetyl-L-glutamate-N-methylamide was carried out. Theoretical computational analysis revealed 21 different conformations at the RB3LYP/6-31G(d) level of theory. Ab initio calculations at two levels of theory (RHF/3-21G and RHF/6-31G(d)) were also performed. All side-chain conformations were explored for this compound. N-acetyl-L-glutamate-N-methylamide displayed a different conformational behaviour in comparison with other amino acids possessing shorter side-chains. These results can be attributed, at least in part, to the side-chain-backbone interactions, which are stabilizing the low-energy conformations in this molecule.

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Authors and Affiliations

  1. Departamento de Quımica, Universidad Nacional de San Luis, Chacabuco 915, 5700 San Luis, Argentina, , , , , , AR

    M.F. Masman, M.A. Zamora, A.M. Rodrıguez & R.D. Enriz

  2. Area de Quımica Fısica, Departamento de Quımica, U.N.N.E., Av. Libertad 5460, 3400 Corrientes, Argentina, , , , , , AR

    N.G. Fidanza & N.M. Peruchena

  3. Department of Chemistry, University of Toronto, Toronto, Ont., Canada M5S 3H6, , , , , , CA

    I.G. Csizmadia

Authors
  1. M.F. Masman
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  2. M.A. Zamora
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  3. A.M. Rodrıguez
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  4. N.G. Fidanza
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  5. N.M. Peruchena
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  6. R.D. Enriz
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  7. I.G. Csizmadia
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Additional information

Received 9 January 2002 Published online 13 September 2002

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Masman, M., Zamora, M., Rodrıguez, A. et al. Exploration of the full conformational space of N-acetyl-L-glutamate-N-methylamide . Eur. Phys. J. D 20, 531–542 (2002). https://doi.org/10.1140/epjd/e2002-00150-y

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  • DOI: https://doi.org/10.1140/epjd/e2002-00150-y

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