| Autor: |
Billes F; Department of Physical Chemistry, Budapest University of Technology and Economics, H-1521, Budapest, Budafoki út 8., Hungary. fbilles@mail.bme.hu, Mohammed-Ziegler I, Mikosch H |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of molecular modeling [J Mol Model] 2012 Aug; Vol. 18 (8), pp. 3627-37. Date of Electronic Publication: 2012 Feb 22. |
| DOI: |
10.1007/s00894-012-1364-9 |
| Abstrakt: |
Quantum chemical model calculations were carried out for modeling the ion transport through an isolated ion channel of a cell membrane. An isolated part of a natural ion channel was modeled. The model channel was a calixarene derivative, hydrated sodium and potassium ions were the models of the transported ion. The electrostatic potential of the channel and the energy of the channel-ion system were calculated as a function of the alkali ion position. Both attractive and repulsive ion-channel interactions were found. The calculations - namely the dependence of the system energy and the atomic charges of the water molecules with respect to the position of the alkali ion in the channel - revealed the molecular-structural background of the potassium selectivity of this artificial ion channel. It was concluded that the studied ion channel mimics real biological ion channel quite well. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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