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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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Bibliografiske detaljer
Udgivet i:Chem Sci
Main Authors: Ozcan, Aydin, Perego, Claudio, Salvalaglio, Matteo, Parrinello, Michele, Yazaydin, Ozgur
Format: Artigo
Sprog:Inglês
Udgivet: Royal Society of Chemistry 2017
Fag:
Online adgang: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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