Role of lipid charge in organization of water/lipid bilayer interface: Insights via computer simulations

Article Abstract:

The elaboration of a physically reliable model of an anionic unsaturated bilayer of 1,2-dioleoyl-sn-glycero 3-phosphoserine (DOPS) for long-term molecular dynamics (MD) simulation is discussed. Water molecules are able to penetrate deeply inside the 1,2-dioleoyl-sn-glycero 3-phosphocholine (DOPC) bilayer for strong interaction with carbonyls of lipids as the water-lipid interface of the DOPC bilayer is looser than that for DOPS.

Carbonyl compounds

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Ab initio molecular dynamics simulations of the oxygen reduction reaction on a Pt (111) surface in the presence of hydrated hydronium (H3O)+(H2O)2: Direct or series pathway?

Article Abstract:

The oxygen reduction reaction (ORR) on a Pt (111) surface at 350 K is examined with the help of Car-Parrinello molecular dynamics simulations. The involvement of a proton transfer is observed in the first reduction step leading to the formation of an adsorbed end-on complex H-O-O*.

Protons, Platinum compounds

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Molecular simulations of swelling clay minerals

Article Abstract:

The grand-canonical molecular dynamics and Monte Carlo calculations are carried out on water and cations in rigid montmorillonite clay minerals. The characteristic details obtained by the molecular simulations of clay minerals are illustrated.

Monte Carlo method, Monte Carlo methods

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