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Table 2 Binding energies (kcal/mol) between PR and its substrates calculated with MM/PBSA.

From: Impact of M36I polymorphism on the interaction of HIV-1 protease with its substrates: insights from molecular dynamics

   ΔGvdw ΔGele ΔGsol/elec ΔGsol/np ΔGbatotal ΔΔGbb
CA-p2 consB -75.7 ± 4 -82 ± 6 92.2 ± 12.1 -7.1 ± 0.4 -72.6 ± 2.8 -4.1
  M36I -73.5 ± 5 -75.3 ± 5 87.6 ± 11 -7.3 ± 0.3 -68.5 ± 2.9  
MA-CA consB -94.7 ± 4 -66.2 ± 9 141.3 ± 14 -8.5 ± 0.4 -28.1 ± 3.4 -7.2
  M36I -84.4 ± 7 -70.4 ± 6 142.8 ± 14 -8.9 ± 0.4 -20.9 ± 3.1  
p1-p6 consB -85.7 ± 3 47 ± 7 -12.7 ± 9.9 -7.4 ± 0.4 -58.8 ± 1.5 -1.6
  M36I -79.9 ± 5 37.2 ± 8 -7.7 ± 8 -6.8 ± 0.3 -57.2 ± 1.3  
p2-NC consB -84.9 ± 4 -51.6 ± 5 57.7 ± 12.1 -7.5 ± 0.3 -86.3 ± 2.1 -4.8
  M36I -79.6 ± 3 -64.3 ± 5 70.4 ± 13 -8 ± 0.3 -81.5 ± 2.3  
RH-IN consB -74.9 ± 6 -72.4 ± 6 113.4 ± 19 -7.3 ± 0.4 -41.2 ± 2.8 4.9
  M36I -80.5 ± 7 -77.4 ± 9 120.5 ± 17 -8.7 ± 0.3 -46.1 ± 2.6  
RT-RH consB -77.6 ± 6 -307.1 ± 6 356.8 ± 14 -7.3 ± 0.4 -35.2 ± 1.9 0.6
  M36I -76.5 ± 7 -298.1 ± 12 346.1 ± 12 -7.3 ± 0.3 -35.8 ± 1.5  
  1. aThe entropic contribution " -TΔS", is not included (see methods for details)
  2. bDifference from the WT binding energies ( ΔΔ G b = Δ G b WT - Δ G b M36I )