Ab initio molecular fragment calculations with pseudopotentials: Model peptide studies |
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Authors: | R Gspr R Gspr |
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Institution: | R. Gáspár,R. Gáspár |
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Abstract: | The energetics of rotation about the N? C′(ω); N? Cα(φ), and Cα? C′(?) bonds of the peptide unit have been investigated in the pseudo-FSGO fragment scheme on model compounds formamide and N-methylacetamide. The results indicated that the position of the minimum in ω is in the near vicinity of 0°, i.e., the planar arrangement of the peptide unit. The minimum in φ (C′? N? Cα? H) has been found to be 180° and in ψ(H? Cα? C′? N) to be 60°, in good agreement with PCILO and Gaussian-70 results. |
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