title: Self-assembly of triton X-100 in water solutions: a multiscale simulation study linking mesoscale to atomistic models.
abstract: 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 in isotropic micellar phase, and appearance of hexagonal ordered phase in the experimental ranges reported in the literature. The fine resolution of the proposed CG model allows one to obtain, by a suitable reverse mapping procedure, atomistic models of micellar assemblies and of the hexagonal phase. In particular, atomistic models of the micelles give structures in good agreement with experimental pair distance distribution functions and hydrodynamic measurements. The picture emerging by detailed analysis of simulated systems is quite complex. Polydisperse mixtures of spherical-, oblate-, and prolate-shaped aggregates have been found. The shape and the micelle behavior are mainly dictated by the aggregation number (Nagg). Micelles with low Nagg values (∼40) are spherical, while those with high Nagg values (∼140 or larger) are characterized by prolate ellipsoidal shapes. For intermediate Nagg values (∼70), fluxional micelles alternating between oblate and prolate shapes are found. The proposed model opens the way to investigations of several mechanisms involving TX-100 assembly in protein and membrane biophysics.
authors.affiliation: Dipartimento di Chimica e Biologia, Università di Salerno , I-84084 via Ponte don Melillo, Salerno, Italy.
authors.forename: Antonio
authors.initials: A
authors.lastname: De Nicola
authors.affiliation: Department of Physics, Tohoku University , Aoba, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
authors.forename: Toshihiro
authors.initials: T
authors.lastname: Kawakatsu
authors.affiliation: Biopolimeri e Proteomica, IRCCS AOU San Martino-IST, Istituto Nazionale per la Ricerca sul Cancro , Largo R. Benzi 10 I-16132 Genova, Italy.
authors.forename: Camillo
authors.initials: C
authors.lastname: Rosano
authors.affiliation: ENEA, C.R. Casaccia, Via Anguillarese 301, I-00123 Roma, Italy.
authors.forename: Massimo
authors.initials: M
authors.lastname: Celino
authors.affiliation: Biopolimeri e Proteomica, IRCCS AOU San Martino-IST, Istituto Nazionale per la Ricerca sul Cancro , Largo R. Benzi 10 I-16132 Genova, Italy.
authors.forename: Mattia
authors.initials: M
authors.lastname: Rocco
authors.affiliation: Dipartimento di Chimica e Biologia, Università di Salerno , I-84084 via Ponte don Melillo, Salerno, Italy.|IMAST S.c.a.r.l. Technological District in Polymer and Composite Engineering, P. leBovio 22, I-80133, Napoli, Italy.
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Milano
mesh_terms: D008823:Micelles; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D017830:Octoxynol / Q000737:chemistry*; D012996:Solutions; D014867:Water / Q000737:chemistry*
chemical_list: D008823:Micelles; D012996:Solutions; D014867:Water; D017830:Octoxynol