F. Billes, I. Mohammed-Ziegler, H. Mikosch:
"Transportation behavior of alkali ions through a cell membrane ion channel. A quantum chemical description of a simplified isolated model";
Journal of Molecular Modeling, 18 (2012), 8; S. 3627 - 3637.

Kurzfassung englisch:
Quantum chemical model calculations were carried out for modeling the ion transport through an isolated ion channel of a cell membrane. 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.

Channel potential . Hydrated ion . Infrared spectrum . Ion channel . Ion channel interaction . Quantum chemistry

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