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Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation
In this study, we introduce a new non-equilibrium molecular dynamics simulation method to perform simulations of concentration driven membrane permeation processes. The methodology is based on the application of a non-conservative bias force controlling the concentration of species at the inlet and...
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| Publicado no: | Chem Sci |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5578366/ https://ncbi.nlm.nih.gov/pubmed/28966778 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6sc04978h |
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