Abstract: Focused on the complexes of wild type (WT)
PR and two mutant
PRs (
V32I/
L33F/
I54M/
V82I and
V32I/
L33F/
I54M/I84 V) with inhibitors Darunavir (DRV) and KNI-1657 (KNI), respectively, we have conducted research on the conformational dynamics and the resistance mechanism caused by residue mutations through multiple molecular dynamics (MD) simulations combined with an energy (MM-PBSA and solvated interaction energy (SIE)) prediction.