ArticleMolecules (Basel, Switzerland)2018
Density Functional Studies on Secondary Amides: Role of Steric Factors in Cis/Trans Isomerization.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- A Deep-Learning Neural Network Potential Accelerated First-Principles Study on the Structural Changes Modulated by Methylation and Solvation in 27 Protonated Tripeptides.The journal of physical chemistry. A · 2025Article
- Synthesis, derivatization, and conformational scanning of peptides containing N-Aminoglycine.Methods in enzymology · 2024Article
- Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity.Journal of chemical information and modeling · 2023Article
- Synthesis and Evaluation of Small Molecule Disruptors of the Aha1/Hsp90 Complex for the Reduction of Tau Aggregation.ACS medicinal chemistry letters · 2022Article
- Amide Activation in Ground and Excited States.Molecules (Basel, Switzerland) · 2018Article
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Authors and funding
3 authors.
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Abstract
Cis/trans isomerization of amide bonds is a key step in a wide range of biological and synthetic processes. Occurring through C-N amide bond rotation, it also coincides with the activation of amides in enzymatic hydrolysis. In recently described QM studies of cis/trans isomerization in secondary amides using density functional methods, we highlighted that a peptidic prototype, such as glycylglycine methyl ester, can suitably represent the isomerization and complexities arising out of a larger molecular backbone, and can serve as the primary scaffold for model structures with different substitution patterns in order to assess and compare the steric effect of the substitution patterns. Here, we describe our theoretical assessment of such steric effects using
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