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EHT and CNDO/2 calculations on amino terminal peptides

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Abstract

Quantum Mechanical investigations have been performed by means of EHT and CNDO/2 methods on the three amino terminal peptides: NH +3 -CH2-CONHCH3, NH +3 -CH(CH3)-CONHCH3 and NH +3 -CH2-CON(CH2)4. The resulting energy maps compare satisfactorily with the distribution of the experimental X-rays data.

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Authors and Affiliations

  1. Istituto Chimico dell'Università di Roma, Italia

    A. Damiani

  2. Istituto di Chimica delle Macromolecole, Nucleo di Roma, Italia

    M. Bossa, R. Fidenzi, S. Gigli, R. Leli & G. Ramunni

Authors
  1. M. Bossa
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  2. A. Damiani
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  3. R. Fidenzi
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  4. S. Gigli
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  5. R. Leli
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  6. G. Ramunni
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Bossa, M., Damiani, A., Fidenzi, R. et al. EHT and CNDO/2 calculations on amino terminal peptides. Theoret. Chim. Acta 20, 299–302 (1971). https://doi.org/10.1007/BF00528556

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  • DOI: https://doi.org/10.1007/BF00528556

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