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. Author manuscript; available in PMC: 2012 Jan 27.
Published in final edited form as: J Phys Chem B. 2010 Dec 30;115(3):487–499. doi: 10.1021/jp109545v

Table 3. Surface properties of the micelles.

〈…〉 stands for the ensemble average. SAHGC12G2 (in Å2) are the average surface area per headgroup computed using the micelle oil core radius. SAvC12G2 and SAeC12G2 are the average micelle surfaces computed with the Voronoi polyhedron, 90 assuming an ellipsoid-like geometry for the micelle. 〈ftail〉 is the average surface fraction shared between the water and the C12G2 alkyl chain. The statistical errors (maximum errors) are always lower than 3.0 % and 0.2 % for the surfaces and 〈ftail〉 values.

Force field Micelle
SAHGC12G2
SAVC12G2
SAeC12G2
ftail
CHARMM-K α-C12G2 61.1 19425.0 9244.5 11.0
β-C12G2 65.1 33237.6 16581.5 10.0
CHARMM-Opt α-C12G2 60.4 17625.0 9013.2 10.9
β-C12G2 56.8 29422.8 15894.6 9.3
GLYCAM06 α-C12G2 60.3 15675.0 9146.6 9.8
β-C12G2 55.5 25726.8 15666.0 9.3