. 2011 Mar 24;21(7):973–984. doi: 10.1093/glycob/cwr030

Table III.

Estimated average energetic contributions to ΔG_Binding computed from an MM-PBSA analysis of the 10 ns MD data for the 6′-SLN–PSL complex relative to the free protein and ligand

Average energy component^a	Energy (kcal mol⁻¹)
<ΔE_{Electrostatic}>	−67.1 ± 0.4^b
<ΔG_{Polar desolvation}>	58.2 ± 0.4
Total electrostatics <ΔG_Polar + ΔE_{Electrostatic}>	−8.9 ± 0.2
<ΔE_{van der Waals}>	−31.4 ± 0.1
<ΔG_{Nonpolar desolvation}>	−3.1 ± 0.0
<ΔG_Binding>	−43.5 ± 0.1

^aAveraged over 10 ns.

^bStandard error of the mean.