Molecular dynamics simulations of sodium dodecyl sulfate micelles in water-the effect of the force field.

@article{Tang2014MolecularDS,
  title={Molecular dynamics simulations of sodium dodecyl sulfate micelles in water-the effect of the force field.},
  author={Xueming Tang and Peter H. Koenig and Ronald G. Larson},
  journal={The journal of physical chemistry. B},
  year={2014},
  volume={118 14},
  pages={3864-80}
}
Molecular dynamic (MD) simulations of preassembled sodium dodecyl sulfate (SDS) micelles are carried out using three versions of GROMOS, as well as CHARMM36, OPLS-AA, and OPLS-UA force fields at different aggregation numbers and box sizes. The differences among force fields have little effect on the overall micelle structure of small aggregates of size 60 or 100, but for micelles of an aggregation number of 300 or higher, bicelle structures with ordered tails, rather than the more realistic… CONTINUE READING
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