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Conformation and Permeability: Cyclic Hexapeptide Diastereomers
Conformational ensembles of eight cyclic hexapeptide diastereomers in explicit cyclohexane, chloroform and water were analyzed by multicanonical molecular dynamics (McMD) simulations. Free energy landscapes (FELs) for each compound and solvent were obtained from the molecular shapes and principal co...
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| Publicado no: | J Chem Inf Model |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7751304/ https://ncbi.nlm.nih.gov/pubmed/31042375 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00217 |
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