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. Author manuscript; available in PMC: 2017 Jan 31.
Published in final edited form as: J Chem Inf Model. 2016 Apr 14;56(4):721–733. doi: 10.1021/acs.jcim.6b00022

Table 1.

logPm of the three permeants examined in this study. The unit of Pm is cm/s. Experimental values are obtained from 59, 58 and 57. For each computed logPm, the length of the simulation used in the computation is shown in parenthesis.

Urea Benzoic Acid Codeine
Experiment −5.4 −0.26 −0.85
US −6.27 (2.8 μs) 0.45 (1.4 μs) 0.03 (1.4 μs)
REUS −5.91 (4.3 μs) 1.17 (1.4 μs) 0.64 (1.4 μs)
ABF −4.69 (0.9 μs) 1.16 (0.9 μs) 0.82 (2.7 μs)
MW-ABF −4.26 (1.4 μs) 0.81 (0.7 μs) 0.18 (1.1 μs)