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. Author manuscript; available in PMC: 2014 Feb 5.
Published in final edited form as: J Phys Chem B. 2012 Aug 17;116(34):10145–10164. doi: 10.1021/jp3015047

FIG. 8.

FIG. 8

Evolution of Mulliken charge of active site atoms for set-1 (red) and set-2 (blue) simulations for model-1: (i) top panel: transferring hydrogen (H), bottom panel: donor carbon (C11); (ii) top panel: acceptor oxygen (O), bottom panel: Ile839-oxygen (IleO).