Molecular Dynamics Simulations as a Tool for Accurate Determination of Surfactant Micelle Properties

Sadegh Faramarzi, Brittany Bonnett, Carl A. Scaggs, Ashley Hoffmaster, Danielle Grodi, Erica Harvey, Blake Mertz

Research output: Contribution to journalArticlepeer-review

32 Scopus citations


Molecular dynamics (MD) simulations were used to characterize the equilibrium size, shape, hydration, and self-assembly of dodecylphosphocholine (DPC) and dodecyl-β-D-maltoside (DDM) micelles. We show that DPC molecules self-assemble to form micelles with sizes within the range reported in the experimental literature. The equilibrium shape of DPC and DDM micelles as well as associated micellar radii are in agreement with small-angle X-ray scattering (SAXS) experiments and theoretical packing parameters. In addition, we show that hydration of the micelle interior is limited; however, flexibility of the acyl chains leads to dynamic encounters with the solvated outer shell of the micelle, providing an explanation for long-standing differences in models of micelle hydration. Altogether, our results provide fundamental understanding of physical characteristics of micelles that can be utilized to study other types of detergents and proteomicelle complexes.

Original languageEnglish (US)
Pages (from-to)9934-9943
Number of pages10
Issue number38
StatePublished - Sep 26 2017

Bibliographical note

Funding Information:
We would like to thank Jochen Hub, Alan Grossfield, Tod Romo, and Martin McCullagh for useful conversations in helping us analyze simulation results. The authors also thank the West Virginia University High Performance Computing shared facility for providing computing resources. B.B., C.A.S., A.H., D.G., and E.H. were supported through the NASA West Virginia Space Grant Consortium and Fairmont State University. B.M. and S.F. were supported through startup funds from West Virginia University.

Publisher Copyright:
© 2017 American Chemical Society.


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