Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C₁₀E₄/water mixture with lamellar bilayer formation

For each mesoscopic dissipative particle dynamics simulation deliberate choices must be made regarding adequate molecular particle decompositions, isotropic particle–particle repulsions a_ij, as well as the physical parameter settings that guide the simulation. Usually, these choices are based on theoretical considerations, experimental findings, experience, or a series of conjectures. In our new article titled “Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C₁₀E₄/water mixture with lamellar bilayer formation” recently got published in the Journal of Cheminformatics, we present an alternative approach based on an experimentally well-characterized lamellar bilayer superstructure.

Bänsch, F., Steinbeck, C. & Zielesny, A. Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C₁₀E₄/water mixture with lamellar bilayer formation. J Cheminform 15, 23 (2023)