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. Author manuscript; available in PMC: 2012 Nov 19.
Published in final edited form as: Soft Matter. 2011 Nov 7;7(21):10299–10312. doi: 10.1039/C1SM05937H

Table 4.

Cholesterol → 7DHC and 7DHC → Cholesterol in silico mutations in 5% DMPC/Cholesterol and DMPC/7DHC bilayers, respectivelya.

STEROL # CHOL → 7DHC 1 7DHC → CHOL 1 CHOL → 7DHC 2 7DHC → CHOL 2
θ,° 9.03 9.94 37.12 33.92
Δμ, kcal/mol -2.222 ± 0.6 2.085 ± 0.436 -2.477 ± 0.308 1.773 ± 0.584
a

The tilt angles with respect to the membrane normal for 4 sterol molecules in 5% DMPC/Chol (CHOL → 7DHC 1, CHOL → 7DHC 2) or 5% DMPC/7DHC (7DHC → CHOL 1, 7DHC → CHOL 2) mixtures from SIM1 simulations chosen for the mutations are shown along with the corresponding free energies for mutations. The error bars in the free energy values were calculated as standard deviations over FEP calculations performed in forward/backward directions and over 1200ps and 2400ps mutation time intervals.