A Coarse-Grained MARTINI Model of Polyethylene Glycol and of Polyoxyethylene Alkyl Ether Surfactants

作者：Rossi G^*; Fuchs P F J; Barnoud J; Monticelli L

来源：Journal of Physical Chemistry B, 2012, 116(49): 14353-14362.

DOI：10.1021/jp3095165

Nonionic surfactants are used for the isolation and purification of membrane proteins, as well as for the study of fundamental aspects of protein diffusion in membranes. Here we present a new coarse-grained model of polyethylene glycol (PEG) and of the family of polyoxyethylene alkyl ether (CiEj) surfactants. The model is compatible with the MARTINI coarse-grained force-field for lipids and proteins. We validate the model by comparing molecular dynamics simulations with experimental data. In particular, we show that the model reproduces the phase behavior of water-surfactant mixtures as a function of water concentration. We also simulate the self-assembly of two ternary mixtures that have been used for the experimental measure of protein diffusion coefficients. The first includes a cosurfactant that affects the curvature of the surfactant bilayers; the second is a mixture of CiEj) surfactants, alkanes and water. In both cases, the results of self-assembly simulations are in agreement with experimental observations and pave the way to the use of the surfactant model in combination with MARTINI peptides and proteins.

• 出版日期2012-12-13