Original scientific paper

Interaction of Na+ Ion With the Solvated Gramicidin A Transmembrane Channel

Kwang S. Kim ; IBM Corporation Department 48B Mail Station 428 Neighborhood Road Kingston, N. Y. 12401
D. P. Vercauteren ; IBM Corporation Department 48B Mail Station 428 Neighborhood Road Kingston, N. Y. 12401
M. Welti ; IBM Corporation Department 48B Mail Station 428 Neighborhood Road Kingston, N. Y. 12401
S. L. Fornili ; IBM Corporation Department 48B Mail Station 428 Neighborhood Road Kingston, N. Y. 12401
E. Clementi ; IBM Corporation Department 48B Mail Station 428 Neighborhood Road Kingston, N. Y. 12401

Abstract

A 6-12-1 atom-atom pair potential for the interaction of a Na+ion with gramicidin A (GA) has been derived from ab initio SCF calculations on the intermolecular interaction energies between one Na+ion and GA molecular fragments. This potential has been used to obtain iso-energy maps, which in turn provide an energy profile of the Na+ion in the GA channel. We have applied this potential in Monte Carlo simulations in order to obtain i) the number of water molecules which can be placed inside the GA channel and ii) the hydration structures of the GA channel in the presence of one Na+ion.

Keywords

Hrčak ID:

177364

URI

https://hrcak.srce.hr/177364

Publication date:

20.6.1986.

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