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  • Title: Incorporating headgroup structure into the Poisson-Boltzmann model of charged lipid membranes.
    Author: Wang M, Chen EQ, Yang S, May S.
    Journal: J Chem Phys; 2013 Jul 14; 139(2):024703. PubMed ID: 23862955.
    Abstract:
    Charged lipids often possess a complex headgroup structure with several spatially separated charges and internal conformational degrees of freedom. We propose a headgroup model consisting of two rod-like segments of the same length that form a flexible joint, with three charges of arbitrary sign and valence located at the joint and the two terminal positions. One terminal charge is firmly anchored at the polar-apolar interface of the lipid layer whereas the other two benefit from the orientational degrees of freedom of the two headgroup segments. This headgroup model is incorporated into the mean-field continuum Poisson-Boltzmann formalism of the electric double layer. For sufficiently small lengths of the two rod-like segments a closed-form expression of the charging free energy is calculated. For three specific examples--a zwitterionic headgroup with conformational freedom and two headgroups that carry an excess charge--we analyze and discuss conformational properties and electrostatic free energies.
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