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

Shen Shu Sung, Peter C. Jordan

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    3 Scopus citations

    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
    DOIs
    StatePublished - 1988

    All Science Journal Classification (ASJC) codes

    • General Engineering
    • Physical and Theoretical Chemistry

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