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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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Podrobná bibliografie
Vydáno v:J Comput Chem
Hlavní autoři: Lv, Chao, Aitchison, Erick W., Wu, Dongsheng, Zheng, Lianqing, Cheng, Xiaolin, Yang, Wei
Médium: Artigo
Jazyk:Inglês
Vydáno: 2015
Témata:
On-line přístup: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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