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. Author manuscript; available in PMC: 2014 Oct 3.
Published in final edited form as: J Phys Chem B. 2013 Sep 12;117(39):11448–11459. doi: 10.1021/jp402589x

Table 2.

Micelle ellipticity, e, and ratios of moments of inertia, I, at the end of MD simulations

Simulation I1/I3 I1/I2 I2/I3 e=1-Imin/Iave
CG (micelle self-assembly)
SDS 1.5 ± 0.1a 1.1 ± 0.1 1.3 ± 0.1b 0.54 ± 0.03
SLAS 1.5 ± 0.1 1.2 ± 0.1 1.3 ± 0.1 0.54 ± 0.02
CG (micelle self-assembly)c
SDS-αSSDSNC – – – –
SLAS-αSSLASCN 1.8 ± 0.2 1.2 ± 0.2 1.5 ± 0.2 0.70 ± 0.04
SLAS-αSSLASNC – – – –
CG (micelle pre-equilibrated)
SDS-αSSDSNC 2.2 ± 0.5 1.2 ± 0.1 1.9 ± 0.5 0.68 ± 0.05
SLAS-αSSLASCN 2.2 ± 0.5 1.1 ± 0.1 2.1 ± 0.5 0.67 ± 0.03
SLAS-αSSLASNC 1.9 ± 0.5 1.1 ± 0.1 1.7 ± 0.5 0.65 ± 0.03
AA (micelle-αS complex pre-assembled)
SDS-αSSDSNC 2.9 ± 0.5 1.0 ± 0.5 2.9 ± 0.5 0.76 ± 0.01
SLAS-αSSLASCN 1.6 ± 0.5 1.2 ± 0.1 1.4 ± 0.5 0.58 ± 0.09
SLAS-αSSLASNC 2.7 ± 0.5 1.1 ± 0.1 2.5 ± 0.5 0.74 ± 0.04
a

In previous CG simulations, values of 1.52 and 1.39 were reported.34,51

b

In previous CG simulations, values of 1.29 and 1.24 were reported.34,51

c

Multiple micelles were observed and no values were computed for SDS-αSSDSNC and SLAS-αSSLASNC.