Hypothesis Atomistically-detailed models of surfactants provide quantitative information on
the molecular interactions and spatial distributions at fluid interfaces. Hence, it should be …

The application of molecular modelling, and in particular all-atom and coarse grained
molecular dynamics simulation, to the study of low molecular weight surfactants with …

Ice recrystallization inhibition (IRI) activity is a very desirable property for an effective
cryoprotectant. This property was first observed in biological antifreezes (BAs), which cannot …

The aggregation behavior of two bile acid salts (ie, sodium cholate and sodium
deoxycholate) has been studied in their aqueous solutions of three different concentrations …

Glycolipids are the most complex lipid type in cell membranes, characterized by a great
diversity of different structures and functions. The underlying atomistic/molecular interactions …

Molecular dynamics (MD) simulations were used to characterize the equilibrium size, shape,
hydration, and self-assembly of dodecylphosphocholine (DPC) and dodecyl-β-D-maltoside …

This paper deals with the development and validation of new potential parameter sets,
based on the CHARMM36 and GLYCAM06 force fields, to simulate micelles of the two …

Even in small amounts, glycolipids are an integral part of lipid rafts and their cellular
functions. Here we employ atomistic molecular dynamics simulations to consider …

Surfactants are molecules able to spontaneously self-assemble to form aggregates with well-
defined properties, such as spherical micelles, planar bilayers, cylindrical micelles or …

This paper explores the reduced form of horse cytochrome c confined in reverse micelles
(RM) of sodium bis-(2-ethylhexyl) sulfosuccinate (AOT) in isooctane by molecular dynamics …