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Issue 29, 2015
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An efficient computational model to predict protonation at the amide nitrogen and reactivity along the C–N rotational pathway

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Abstract

N-Protonation of amides is critical in numerous biological processes, including amide bonds proteolysis and protein folding as well as in organic synthesis as a method to activate amide bonds towards unconventional reactivity. A computational model enabling prediction of protonation at the amide bond nitrogen atom along the C–N rotational pathway is reported. Notably, this study provides a blueprint for the rational design and application of amides with a controlled degree of rotation in synthetic chemistry and biology.

Graphical abstract: An efficient computational model to predict protonation at the amide nitrogen and reactivity along the C–N rotational pathway

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Publication details

The article was received on 04 Feb 2015, accepted on 05 Mar 2015 and first published on 13 Mar 2015


Article type: Communication
DOI: 10.1039/C5CC01034A
Citation: Chem. Commun., 2015,51, 6395-6398
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    An efficient computational model to predict protonation at the amide nitrogen and reactivity along the C–N rotational pathway

    R. Szostak, J. Aubé and M. Szostak, Chem. Commun., 2015, 51, 6395
    DOI: 10.1039/C5CC01034A

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