Insight into the structural mechanism for PKBα allosteric inhibition by molecular dynamics simulations and free energy calculations

- MDs were done to simulate the binding modes of 3 allosteric inhibitors with PKBα.
- The structure requirements were analyzed for allosteric inhibitor binding to PKBα.
- The free energy calculations mirrored the allosteric inhibitors' bioactivities.
- The possible structural mechanism of PKBα inhibition was explored theoretically.