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. Author manuscript; available in PMC: 2013 Oct 13.
Published in final edited form as: J Mol Graph Model. 2012 Oct 13;38:430–445. doi: 10.1016/j.jmgm.2012.10.001

Figure 9.

Figure 9

Energy components (kcal/mol) for the binding of SWCNT to the WT, I50VPR, V82APR and I84VPR mutant. ΔEele, electrostatic energy in the gas phase; ΔEvdw, van der Waals energy; ΔGnp, nonpolar solvation energy; ΔGpb, polar solvation energy; ΔGpol = ΔEele + ΔGpb; TΔS, total entropy contribution; ΔGtotal = ΔEele + ΔEvdw + ΔEint + ΔGpb; ΔG = ΔGtotal − TΔS. Error bars in green solid line indicates the difference in WT, I50VPR and V82APR, while error bars in black solid line indicates the difference in I84VPR.