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Table 3 Components of binding energy*

From: Computational study of β-N-acetylhexosaminidase from Talaromyces flavus, a glycosidase with high substrate flexibility

Compound E binding , kcal/mol E van der Waals + E Hydrogen bond + E Desolvation Energy , kcal/mol E Electrostatic Energy , kcal/mol E Torsional Free , kcal/mol
pNP-GlcNAc 2 −9.47 −11.59 −0.30 2.40
pNP-GlcNAc-uronate 5 −7.21 −11.55 1.79 2.55
pNP-GlcNAc-sulfate 6 −7.08 −10.58 0.82 2.68
  1. *Components of binding energies calculated for a representative snapshot from molecular dynamics run after 10 ns of simulation.