Atomistic Characterization of Gramicidin Channel Formation

[Image: see text] We investigated gramicidin A (gA) subunit dimerization in lipid bilayers using microsecond-long replica-exchange umbrella sampling simulations, millisecond-long unbiased molecular dynamics simulations, and machine learning. Our simulations led to a dimer structure that is indisting...

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Pubblicato in:J Chem Theory Comput
Autori principali: Sun, Delin, He, Stewart, Bennett, W. F. Drew, Bilodeau, Camille L., Andersen, Olaf S., Lightstone, Felice C., Ingólfsson, Helgi I.
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2020
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7808174/
https://ncbi.nlm.nih.gov/pubmed/33378617
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00989
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