PMID- 26574282
OWN - NLM
STAT- MEDLINE
DCOM- 20160620
LR  - 20151117
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Linking)
VI  - 11
IP  - 10
DP  - 2015 Oct 13
TI  - Self-assembly of triton X-100 in water solutions: a multiscale simulation study 
      linking mesoscale to atomistic models.
PG  - 4959-71
LID - 10.1021/acs.jctc.5b00485 [doi]
AB  - 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 ( approximately 40) are spherical, while those with high Nagg 
      values ( approximately 140 or larger) are characterized by prolate ellipsoidal shapes. For 
      intermediate Nagg values ( approximately 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.
FAU - De Nicola, Antonio
AU  - De Nicola A
AD  - Dipartimento di Chimica e Biologia, Universita di Salerno , I-84084 via Ponte don 
      Melillo, Salerno, Italy.
FAU - Kawakatsu, Toshihiro
AU  - Kawakatsu T
AD  - Department of Physics, Tohoku University , Aoba, Aramaki, Aoba-ku, Sendai 
      980-8578, Japan.
FAU - Rosano, Camillo
AU  - Rosano C
AD  - Biopolimeri e Proteomica, IRCCS AOU San Martino-IST, Istituto Nazionale per la 
      Ricerca sul Cancro , Largo R. Benzi 10 I-16132 Genova, Italy.
FAU - Celino, Massimo
AU  - Celino M
AD  - ENEA, C.R. Casaccia, Via Anguillarese 301, I-00123 Roma, Italy.
FAU - Rocco, Mattia
AU  - Rocco M
AD  - Biopolimeri e Proteomica, IRCCS AOU San Martino-IST, Istituto Nazionale per la 
      Ricerca sul Cancro , Largo R. Benzi 10 I-16132 Genova, Italy.
FAU - Milano, Giuseppe
AU  - Milano G
AD  - Dipartimento di Chimica e Biologia, Universita di Salerno , I-84084 via Ponte don 
      Melillo, Salerno, Italy.
AD  - IMAST S.c.a.r.l. Technological District in Polymer and Composite Engineering, P. 
      leBovio 22, I-80133, Napoli, Italy.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20150828
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
RN  - 0 (Micelles)
RN  - 0 (Solutions)
RN  - 059QF0KO0R (Water)
RN  - 9002-93-1 (Octoxynol)
SB  - IM
MH  - Micelles
MH  - *Models, Chemical
MH  - Molecular Dynamics Simulation
MH  - Octoxynol/*chemistry
MH  - Solutions
MH  - Water/*chemistry
EDAT- 2015/11/18 06:00
MHDA- 2016/06/21 06:00
CRDT- 2015/11/18 06:00
PHST- 2015/11/18 06:00 [entrez]
PHST- 2015/11/18 06:00 [pubmed]
PHST- 2016/06/21 06:00 [medline]
AID - 10.1021/acs.jctc.5b00485 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2015 Oct 13;11(10):4959-71. doi: 10.1021/acs.jctc.5b00485. 
      Epub 2015 Aug 28.