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Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
Published on: April 26, 2024
An efficient computational model to predict protonation at the amide nitrogen and reactivity along the C-N rotational
Roman Szostak1, Jeffrey Aubé, Michal Szostak
1Department of Chemistry, Wroclaw University, F. Joliot-Curie 14, Wroclaw 50-383, Poland.
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.
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