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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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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2020
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| Acesso em linha: | 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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