Figure 1From: Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulationsPlots of experimentally-determined and calculated binding energies for the twenty-five HIV-1 protease-inhibitor complexes. The correlation coefficient improves from 0.38 without any MD simulation (A), to 0.53 at 0.01 ps of MD simulation (B), peaking at 0.87 after 0.1 ps (C), and dropping off to 0.79 at longer time scales of to 1 ps or more (D).Back to article page