We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Transportation behavior of alkali ions through a cell membrane ion channel. A quantum chemical description of a simplified isolated model.
- Authors
Billes, Ferenc; Mohammed-Ziegler, Ildikó; Mikosch, Hans
- Abstract
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. [Figure not available: see fulltext.]
- Subjects
ION channels; CELL membranes; QUANTUM chemistry; ION transport (Biology); CALIXARENE derivatives; HYDRATION; ELECTROSTATICS
- Publication
Journal of Molecular Modeling, 2012, Vol 18, Issue 8, p3627
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-012-1364-9