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. 2015 Dec 3;55(12):2633–2643. doi: 10.1021/acs.jcim.5b00673

Table 2. Comparison of Binding Free Energies from RE Simulations and Experimental Measurementsa.

  ΔGEOL→DUM ΔGrestraint ΔGbind
free
EOL 52.3 ± 0.7    
protein-bound
RE1 95.9 ± 1.6 –13.4 –30.2
RE2 99.0 ± 1.9 –13.4 –33.2
RE-nw1 94.4 ± 1.6 –13.4 –28.7
RE-nw2 95.3 ± 1.2 –13.4 –29.6
experimental
rGO transistor24     –25.3
fluorescence replacement21     –40.5
a

All free energies are in kJ mol–1.