Table 2.

Cholesterol → 7DHC in silico mutations in 30% DMPC/Cholesterol bilayer^a.

CHOL #	1	2	3	4	5	6	7	8
θ,°	10.29	10.58	10.43	10.73	33.65	33.02	32.93	31.67
Δμ, kcal/mol	-2.420 ± 0.195				-2.724 ± 0.465

^aThe tilt angles with respect to the membrane normal for 8 Cholesterol molecules in 30% DMPC/Cholesterol mixture from SIM1 trajectory chosen for the mutations are shown along with the corresponding free energies for mutations in “upright” and “tilted” cholesterols separately. 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 for Chols 1-4 and 5-8 respectively.