Simulation Reveals the Chameleonic Behavior of Macrocycles

[Image: see text] Conformational analysis is central to the design of bioactive molecules. It is particularly challenging for macrocycles due to noncovalent transannular interactions, steric interactions, and ring strain that are often coupled. Herein, we simulated the conformations of five macrocyc...

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Detalles Bibliográficos
Autores principales: Sethio, Daniel, Poongavanam, Vasanthanathan, Xiong, Ruisheng, Tyagi, Mohit, Duy Vo, Duc, Lindh, Roland, Kihlberg, Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9832480/
https://www.ncbi.nlm.nih.gov/pubmed/36563083
http://dx.doi.org/10.1021/acs.jcim.2c01093

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9832480/
https://www.ncbi.nlm.nih.gov/pubmed/36563083
http://dx.doi.org/10.1021/acs.jcim.2c01093

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