Table II.

Breakdown of the various steps in the FEP/MD

Free energy 1a 1b 2a 2b 2c 2d Total 
 (Dihedral) (Hydrogen) (Repulsion) (Dispersion) (Electrostatics) (Dihedral)  
ΔGoi 3.92 −3.87 39.4 −56.8 −22.7 5.94 −38.0 
ΔGoo 3.99 −3.07 42.8 −55.6 −22.7 5.95 −32.6 
ΔΔG 0.07 −0.76 −3.40 −1.20 0.00 0.01 −5.3 
Free energy 1a 1b 2a 2b 2c 2d Total 
 (Dihedral) (Hydrogen) (Repulsion) (Dispersion) (Electrostatics) (Dihedral)  
ΔGoi 3.92 −3.87 39.4 −56.8 −22.7 5.94 −38.0 
ΔGoo 3.99 −3.07 42.8 −55.6 −22.7 5.95 −32.6 
ΔΔG 0.07 −0.76 −3.40 −1.20 0.00 0.01 −5.3 
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