Molecular Dynamics Simulations of Dodecylphosphocholine Micelles at Three Different Aggregate Sizes : Micellar Structure and Chain Relaxation

@inproceedings{TielemanMolecularDS,
  title={Molecular Dynamics Simulations of Dodecylphosphocholine Micelles at Three Different Aggregate Sizes : Micellar Structure and Chain Relaxation},
  author={D. Peter Tieleman and David van der Spoel and Herman J. C. Berendsen}
}
We simulated micelles of 40 (M40), 54 (M54), and 65 (M65) dodecylphosphocholine (DPC) lipids in water for up to 15 ns and analyzed the system energetics, structure of the water/lipid interface, structure and dynamics of the lipid tails, and overall size and shape of the micelles. M54 and M65 are similar, being mostly spherical in shape with comparable tail order parameters, atom distributions, and solvent accessible areas, whereas M40 assumes a prolate ellipsoid shape with a larger hydrophobic… CONTINUE READING

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