Effect of ions on a dipalmitoyl phosphatidylcholine bilayer: a molecular dynamics simulation study

Article Abstract:

The atomistic molecular dynamics simulations was use to study the effect of physiological concentrations of different chlorides on the structure of a dipalmitoyl phosphatidylcholine (DPPC) bilayer. The studies provide insight into ordering effect of [Li.sup.+], [Na.sup.+], [Ca.sup.2+], [Mg.sup.2+], [Sr.sup.2+], [Ba.sup.2+], [Ac.sup.3+] ions on zwitterionic phosphatidylcholine lipid bilayers.

Analysis, Observations, Phospholipids, Molecular dynamics, X-rays, X-ray diffraction, Charge transfer, Mechanical properties, Structure

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Calculated solvation free energies of amino acids in a dipolar approximation

Article Abstract:

The solvation energies of hydrophobicity existed in amino acids is estimated by simple electrostatic ab initio model. The surface energy density, the fractional charges and the radii of the atoms of the amino acids are used as parameters of the model to construct dipoles and calculate the polarization energies (self-energies) of the dipoles.

Electric properties, Amino acids

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Microscopic and macroscopic polarization in C (sub 60) fullerene clusters as calculated by an electrostatic interaction model

Article Abstract:

The point-dipole interaction (PDI) model with a local-field ansatz with the results that the linear and third order macroscopic susceptibilities may be obtains, is combined. The size dependence of a linear chain, a monolayer film, and a face-centered cubic crystal cluster has also been investigated.

Fullerenes, Dipole antennas

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