Lipid bilayers driven to a wrong lane in molecular dynamics simulations by subtle changes in long-range electrostatic interactions

Article Abstract:

The dynamics of DPPC lipid bilayers are investigated through multi-nanosecond molecular dynamics simulations. The results based on the Particle-Mesh Ewald (PME) and reaction field (RF) techniques are compared with those obtained by an approach where the electrostatic interactions are truncated at r(sub cut) = 1.8, 2.0, and 2.5 nm. Different treatments of electrostatic interactions in molecular dynamics simulations may dramatically affect dynamic properties of lipid bilayers.

Science & research, Research, Electrostatics

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Effect of monovalent salt on cationic lipid membranes as revealed by molecular dynamics simulations

Article Abstract:

The effect of monovalent salt on the structural and electrostatic properties of mixed cationic/zwitterionic lipid membranes as well as how the effect of salt depends on membrane composition is investigated. The results show that the effect of monovalent NaCl on mixed zwitterionic dimyristoylphatidylcholine/dimyristoyltrimethylammonium propane (DMPC/DMTAP) lipid membranes depends strongly on the concentration of cationic lipids in the membrane.

Russia, Ions, Properties

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Effect of NaCl and KCl on phosphatidylcholine and phosphatidylethanolamine lipid membranes: insight from atomic-scale simulations for understanding salt-induced effects in the plasma membrane

Article Abstract:

The influence of NaCl and KCl salts on the phosphatidylcholine (PC) and phosphatidylethanolamine (PE) lipid membranes is studied using atomic-scale molecular simulations. As potassium ions are the main monovalent cations in the intracellular fluid, the KCl salts have less effect on the cell membranes PE-rich lipid domains.

Chemical properties, Sodium chloride, Cephalin

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