Mechanism of ion permeation through an anion-doped carbon nanotube (ANT), a model of ion channel, is investigated. Using this model system, many trajectory calculations are performed to obtain the potential energy profile, in addition to the free energy profile, that enables to separate the energy and the entropic contributions, along the ion permeation. It is found that the mechanism of the transport is governed by the interplay between the energetic and the entropic forces. The rate of the ion permeation can be controlled by changing the balance between these contributions with altering, for example, the charge and/or the length of ANT, which increases the rate of the ion permeation by nearly two orders of magnitude. The dominant free energy barrier at the entrance of ANT is found to be caused by the entropy bottleneck due to the narrow phase space for the exchange of a water molecule and an incoming ion.
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28 October 2013
Research Article|
October 31 2013
Mechanism of ion permeation through a model channel: Roles of energetic and entropic contributions
Takashi Sumikama;
Takashi Sumikama
a)
1Department of Molecular Physiology and Biophysics, Faculty of Medical Sciences,
University of Fukui
, Eiheiji-cho, Yoshida-gun, Fukui 910-1193, Japan
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Shinji Saito;
Shinji Saito
b)
2
Institute for Molecular Science
, Myodaiji, Okazaki, Aichi 444-8585, Japan
and The Graduate University for Advanced Studies
, Myodaiji, Okazaki, Aichi 444-8585, Japan
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Iwao Ohmine
Iwao Ohmine
c)
2
Institute for Molecular Science
, Myodaiji, Okazaki, Aichi 444-8585, Japan
and The Graduate University for Advanced Studies
, Myodaiji, Okazaki, Aichi 444-8585, Japan
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
J. Chem. Phys. 139, 165106 (2013)
Article history
Received:
July 23 2013
Accepted:
October 11 2013
Citation
Takashi Sumikama, Shinji Saito, Iwao Ohmine; Mechanism of ion permeation through a model channel: Roles of energetic and entropic contributions. J. Chem. Phys. 28 October 2013; 139 (16): 165106. https://doi.org/10.1063/1.4827088
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