Membrane bound hydraphiles facilitate cation translocation
Article Abstract:
The mechanism of hydraphile assisted cation translocation across a lipid bilayer is investigated by means of coarse-grain molecular dynamics simulations. Coarse-grain simulations confirm that hydraphile molecules with a chain length matching the bilayer thickness can assist ion transport, whereas hydraphiles having a shorter or longer chain length fail to do so.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Ab initio molecular dynamics investigation of the formyl cation in the superacid SBF5/HF
Article Abstract:
Ab initio molecular dynamics simulation is employed to investigate free energy profiles along several possible reaction paths for CO in the SbF5/HF superacid solution for different concentrations of SbF5. The results of a series ab initio Car-Parrinello molecular dynamics (CPMD) simulations designed to probe the reactivity of CO in SbF5/HF superacid media.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Ab Initio Molecular dynamics study of the superacid systems SbF5/HF solution
Article Abstract:
A study is conducted to investigate one of the strongest superacid systems, SbF5 in liquid HF, by ab initio molecular dynamics simulation. In dilute solution a barrierless diffusion-limited fluorination reaction is found to take place to form the SbF6(sub -) anion and the H2F+ cation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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