Self-assembly of triton X-100 in water solutions: a multiscale simulation study linking mesoscale to atomistic models.


A multiscale scheme is proposed and validated for Triton X-100 (TX-100), which is a detergent widely employed in biology. The hybrid particle field formulation of the model allows simulations of large-scale systems. The coarse-grained (CG) model, accurately validated in a wide range of concentrations, shows a critical micelle concentration, shape transition… (More)
DOI: 10.1021/acs.jctc.5b00485


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