Ion current calculations based on three dimensional Poisson-Nernst-Planck theory for a cyclic peptide nanotubed

Article Abstract:

Ion current calculations based on Poisson-Nernst-Planck (PNP) theory is conducted for a synthetic cyclic peptide nanotube to investigate its ion transport properties. Concentration profiles reveal the selectivity of the peptide nanotube to cations, which is attributed to the negatively charged carbonyl oxygens inside the nanotube and the variation of current with polarity of the lipids implies that both polar and nonpolar lipid bilayer membranes could be utilized to regulate ion currents in the peptide nanotube and other ion channels.

Ions, Poisson's equation

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Computational studies of polyelectrolytes containing zeolitic fragments

Article Abstract:

Ab initio molecular orbital methods at different levels of theory were used to calculate the structures and sodium affinities of polyelectrolytes containing zeolitic fragments. The sodium affinity was found to decrease due to the substitution of an OCH3 group by an OSiH3 group in the zeolitic fragments and increase due to substitution of boron atoms for aluminum atoms. In two of the systems, the addition of a sodium cation resulted in a decrease in the Al-O-C and Al-O-Si bond angles.

Research, Molecular structure, Sodium, Sodium (Chemical element), Zeolites, Polyelectrolytes

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Structural behavior and self-assembly of Lennard-Jones clusters on rigid surfaces

Article Abstract:

The phase and assembly behavior of intermediate-size Lennerd-Jones clusters in the presence of rigid surface is investigated. The systems are known to have very complicated potential energy landscapes, with deep, narrow minima.

Atoms, Thermodynamics, Cluster analysis, Structure, Chemical properties

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