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. Author manuscript; available in PMC: 2019 Dec 11.
Published in final edited form as: J Chem Theory Comput. 2018 Nov 13;14(12):6560–6573. doi: 10.1021/acs.jctc.8b00447

Table 5:

Values for individual ratios of bulk-associated partition functions in Eq. 20, for cholesterol in a binary CHOL:POPC membrane.

Process Ratio Method Result
apply bulk restraints Zb=Zb Eq. 21 with α = 0.3; nL = 230xCHOL  102xCHOL
decouple from bulk ZbZg=Zb= Fit of AFEP data for 1Px to Eq. 26; see Figure 3A. 1014e2.71xCHOL2
switch to isotropic restraint ZgZg= Eq. 33 with θR=0.14π,rR= 5Å,zR = 11Å,A= = 3600Å2 10−1
bulk to gas phase ZbZgZb Product of previous 3 rows 1013xCHOLe2.71xCHOL2