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The protonation of peptides:A non-empirical theoretical study

Authors
Journal
Journal of Theoretical Biology
0022-5193
Publisher
Elsevier
Publication Date
Volume
40
Issue
2
Identifiers
DOI: 10.1016/0022-5193(73)90130-6

Abstract

Abstract The energy surface resulting from the protonation of the peptide unit, OCNH, has been calculated non-empirically using the LCAO MO SCF (Gaussian function) method. Providing that rotation of the NH 2 + group is permitted, N-protonation is favoured. However a nearly equal energy minimum was obtained for O-protonation, suggesting that when rotation is not permitted, or when two hydrogens are originally present, O-protonation is favoured.

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