Probing the structure and dynamics of confined water in AOT reverse micelles.

ABSTRACT: 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

SUBMITTER: Martinez AV 

PROVIDER: S-EPMC3709849 | biostudies-literature | 2013 Jun

REPOSITORIES: biostudies-literature