Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases.

Ligand Fitting: Differences on the Electrostatic Distribution, Water Activity and Stereochemical Adjustments Around the Active Sites of Hibg and Aabg and Ligand Dynamics The APBS and GIST analyses of the decoys recovered from the MD FELs ( Figure 2 ) show a high negative electrostatic potential as well a significant trend to favorable water retention at the catalytic cleft of both enzymes ( Figure 4 A,B,D).

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