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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)...
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| Publicado no: | J Comput Chem |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2015
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| Assuntos: | |
| Acesso em linha: | 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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