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) |