Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 117, Issue 24, Pages 7345-7351Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp402270e
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Funding
- National Institutes of Health [RO1 GM076688]
- Center for Computational Science at Boston University
- Schlumberger Foundation Faculty for the Future Program
- CONACYT
- National Science Foundation [OCI-1053575]
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Reverse micelles are attractive nanoscale systems used for the confinement of molecules in studies of structure and chemical reactions, including protein folding, and aggregation. The simulation of reverse micelles, in which a water pool is separated from a nonpolar bulk phase by a surfactant layer, poses significant challenges to empirical force fields due to the diversity of interactions between nonpolar, polar, and charged groups. We have explored the dependence of system density, reverse micelle structure, and water configurational relaxation times as a function of reverse micelle composition, including water:surfactant ratio, absolute number of water molecules, and force field using molecular dynamics simulations. The resulting structures and dynamics are found to depend more on the force field used than on varying interpretations of the water:surfactant ratio in terms of absolute size of the reverse micelle. Substantial deviations from spherical reverse micelle geometries are observed in all unrestrained simulations. Rotational anisotropy decay times and water residence times show a strong dependence on force field and water model used, but power-law relaxation in time is observed independent of the force field. Our results suggest the need for further experimental study of reverse micelles that can provide insight into the distribution and dynamics of shape fluctuations in these complex systems.
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