Table 1. Summary of Binding Energies for the Systems Tested Herea.
system | site | lipid | membrane | PMF | FEP/ABFE | WTMetaD |
---|---|---|---|---|---|---|
Kir2.2 | 3 | PIP2 | POPC | –45 ± 2 | –48 ± 2 | –45 ± 6 |
AAC | 1 | CDL | POPC | –7 ± 2 | –10 ± 4 | –14 ± 3 |
2 | –8 ± 4 | –11 ± 2 | –13 ± 3 | |||
3 | –7 ± 4 | –9 ± 4 | –11 ± 6 | |||
LeuT | 1 | CDL | POPE | –6 ± 3 | –9 ± 2 | –7 ± 3 |
A2AR | 1 | chol | POPC | –5 ± 1 | –8 ± 3 | |
2 | –8 ± 1 | –9 ± 3 | ||||
3 | –2 ± 1 | –5 ± 2 |