Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity

[Image: see text] We evaluated a workflow to reliably sample the conformational space of a set of 47 peptidic macrocycles. Starting from SMILES strings, we use accelerated molecular dynamics simulations to overcome high energy barriers, in particular, the cis–trans isomerization of peptide bonds. We...

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Detalles Bibliográficos
Autores principales: Tang, Xuechen, Kokot, Janik, Waibl, Franz, Fernández-Quintero, Monica L., Kamenik, Anna S., Liedl, Klaus R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10685455/
https://www.ncbi.nlm.nih.gov/pubmed/37943023
http://dx.doi.org/10.1021/acs.jcim.3c01123

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10685455/
https://www.ncbi.nlm.nih.gov/pubmed/37943023
http://dx.doi.org/10.1021/acs.jcim.3c01123

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