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. Author manuscript; available in PMC: 2016 Mar 1.
Published in final edited form as: J Mol Graph Model. 2014 Dec 5;56:60–73. doi: 10.1016/j.jmgm.2014.11.003

Figure 9.

Figure 9

Energy components (kcal/mol) for the binding of TMC114 to the WT-1T, V32I-2T and M46L-2T: ΔEele: Electrostatic energy in the gas phase; ΔEvdw: van der Waals energy; ΔGnp: non-polar solvation energy; ΔGpb: polar solvation energy; ΔGpol=ΔGele + ΔGpb; TΔS: total entropy contribution; ΔH = ΔEele + ΔEvdw + ΔGnp+ΔGpb; ΔG = ΔH - TΔS.