Digging out the molecular connections between the catalytic mechanism of human lysosomal alpha-mannosidase and its pathophysiology

Data for the simulation of wild-type and D74E, G153V, D159N, R229W, and T745R human lysosomal alpha-mannosidase variants. For each of the enzyme variants, a folder has been created including:

Both top and crd files for Amber MD simulations

Metadynamics data for the exploration of the puckering of the mannose ring -1 in α-D-mannopyranosyl-(1→6)-β-D-mannopyranose (BMA) (all enzyme variants)

Metadynamics data for the first step for the enzymatic cleavage of the glycosidic bond in BMA (wild-type, D74E)