Theoretical study of double ion occupancy in a gramicidin-like channel

Shen-shu Sung, Peter C. Jordan

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Abstract

The potential energy profiles for Cs+-Cs+, Na+-Na+, and Cs+-Cl- double occupancy in a gramicidin-like channel are calculated by using the polarizable electropole model. The major part of the interaction energy is the summation of two single occupancy energies plus the Coulombic interaction energy between the two ions. The cooperative effect is small. The local solvation structure near each ion in the doubly occupied channel is very similar to that for single occupancy. Structural comparisons suggest that double occupancy is less probable with Na+ than with Cs+. A favorable cation-cation separation may lower the energy barrier for cation transport. Cation-anion double occupancy may account for possible anion contributions to conductance.

Original languageEnglish (US)
Pages (from-to)2362-2366
Number of pages5
JournalJournal of Physical Chemistry
Volume92
Issue number8
Publication statusPublished - 1988

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All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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