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Comparative Exploration of Hydrogen Sulfide and Water Trans-Membrane Free Energy Surfaces via Orthogonal Space Tempering Free Energy Sampling
Hydrogen sulfide (H(2)S), a commonly known toxic gas compound, possesses unique chemical features that allow this small solute molecule to quickly diffuse through cell membranes. Taking advantage of the recent orthogonal space tempering (OST) method, we comparatively mapped the trans-membrane (POPC)...
Enregistré dans:
| Publié dans: | J Comput Chem |
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| Auteurs principaux: | , , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2015
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4959446/ https://ncbi.nlm.nih.gov/pubmed/26119423 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23982 |
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