Molecular dynamics simulations of ternary membrane mixture: phosphatidylcholine, phosphatidic acid, and cholesterol

Article Abstract:

All-atom molecular dynamic simulation studies of a ternary mixture of 1-palmitoyl-2-oleoyl phosphatidylcholine (POPC), 1-palmitoyl-2-oleoyl phosphatidic acid (POPA), and cholesterol (CHOL) is presented. The results could provide insight into ternary mixture that could be useful for modulation of nicotinic acetylcholine receptor (nAChR) functions.

Cholesterol, Lipid membranes, Mechanical properties, Structure

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Ion binding to cucurbit[6]uril: Structure and dynamics

Article Abstract:

Molecular dynamics (MD) simulations are used to investigate the microscopic structure and dynamics of cations bound to cucurbit[6]uril (CB[6]) in water and in aqueous solutions of sodium, potassium and calcium chloride. The cation binding dynamics at the oxygens and the dynamics of capturing of water molecules in the CB[6] cavity is examined.

Industrial inorganic chemicals, not elsewhere classified, Calcium Chloride, Aqueous solution reactions

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Steered molecular dynamics simulations of [Na.sup.+] permeation across the gramicidin A channel

Article Abstract:

The potential of mean forces (PMF) governing [Na.sup.+] permeation through gramicidin A (gA) channels with explicit water and membrane is characterized using steered molecular dynamics (SMD) simulations. Constant force SMD with a steering force parallel axis revealed at least seven energy wells in each monomer of the channel dimer.

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