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• W2011952021 abstract "Using empirical potential functions quasi-statistical conformational calculations have been performed on phosphatidylethanolamine (PE) and phosphatidylcholine (PC) head groups. For both systems the main component of the dipole moment (about 20 D) lies within the plane of the monolayer, while the normal component (about −5 D) is smaller and reflects a resulting positive surface charge. Model calculations of the molecular electrostatic potential on a static arrangement of head groups show that only the inclusion of a simulated screening effect of water by a distance dependent dielectric constant gives an explanation of stereospecific interaction of model membranes with ions. Besides the static properties phospholipids are highly fluid systems, which can be studied by simulation methods: Monte Carlo (MC) and molecular dynamics (MD). The cooperative reorientation of a C16 hydrocarbon chain within a layer was investigated by the MC method. Most of the torsion angles are in the antiperiplanar region, with a mean value of 1.4 gauche defects per chain. Kink formation occurs with a probability of 0.15 only, which cannot be used to describe chain flexibility. The MD method was used to study the dynamics of phospholipids as a whole in a simplified manner, approximated by double cylinders. Characteristic for a densely packed liquid crystal, the nearest neighbour count of chains is ncc = 5.46. The dynamical behaviour reflects the translational diffusion coefficient DT = 3.6 · 10−2 m2s−1, and the rotational diffusion coefficient DR = 1.2 · 109 rad2s−1, respectively. The water structure above a PE head group layer was studied for a system of one zwitterionic group and 16 water molecules with periodic boundary conditions in two dimensions. We found two highly structured regions of up to 10 water molecules per lipid, which compensate the dipoles of the head groups." @default.
• W2011952021 created "2016-06-24" @default.
• W2011952021 creator A5015527816 @default.
• W2011952021 creator A5091506759 @default.
• W2011952021 date "1982-05-01" @default.
• W2011952021 modified "2023-09-29" @default.
• W2011952021 title "Quantum-chemical and statistical calculations on phospholipids" @default.
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• W2011952021 doi "https://doi.org/10.1016/0009-3084(82)90049-4" @default.
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