TABLE I.
The permeability coefficient (Pm) from different methods.
| Method | Lipid bilayer/membrane | Pm (nm/s) |
|---|---|---|
| In vitro | MDCKa,b | 374 |
| In vitro | PAMPA (egg lecithin)c,d | 72 |
| In vitro | PAMPA (skin)e,d | 170 |
| In silico (1D)f | POPC | 1732 |
| In silico (2D)g | POPC | 1885 |
| In silico (2D)h | POPC | 587.5 |
a
Experimental data are from Ref. 63.
b
The permeability is scaled from 310 K to 323 K according to Ref. 64.
c
Experimental data are from Ref. 65.
d
The permeability is scaled from 310 K to 323 K according to Ref. 66.
e
Experimental data are from Ref. 67.
f
Total TTMetaD simulation time is 11 μs: 10 replicas with 1.1 μs/replica.
g
Total TTMetaD simulation time is 2.5 μs: 5 replicas with 0.5 μs/replica.
h
Extended from g (16 replicas with 0.5 μs/replica), total TTMetaD simulation time is 10.5 μs.