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Catalytic Itinerary in 1,3-1,4-β-Glucanase Unraveled by QM/MM Metadynamics. Charge Is Not Yet Fully Developed at the Oxocarbenium Ion-like Transition State
Biarnés, Xevi, Ardèvol, Albert, Iglesias-Fernández, Javier, Planas, Antoni, Rovira, CarmeVolume:
133
Language:
english
Journal:
Journal of the American Chemical Society
DOI:
10.1021/ja207113e
Date:
December, 2011
File:
PDF, 4.62 MB
english, 2011