Table 1 Binding free energies of inhibitors to WT HIV-1 PR and its Flap+and Act variants and the comparison to experimental data.

From: Effects of drug-resistant mutations on the dynamic properties of HIV-1 protease and inhibition by Amprenavir and Darunavir

  

WT

Flap+

Act

APV

Calc.

−13.51 ± 0.98

−11.65 ± 0.59

−10.36 ± 0.96

 

Expt.

−12.4 ± 0.3

−11.7 ± 0.0

−11.4 ± 0.2

DRV

Calc.

−16.01 ± 0.79

−14.27 ± 0.57

−11.93 ± 0.67

 

Expt.

−15.0 ± 0.3

−14.0 ± 0.1

−13.4 ± 0.2

  1. All values are in kcal/mol and experiment data is from Ref. 27.
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