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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. 13.

FIG. 13

Evolution of system potential energy for Model-1: (i) unconstrained (set-1), and (ii) Ile839 constrained (set-2). Evolution of RC = (RCH − ROH)/RCO for Model-1 (iii) unconstrained (set-1), and (iv) Ile839 constrained (set-2). The color code for all cases is chosen such that red indicates the warmer simulations as compared blue. Also gray boxes are drawn in the legend to signify temperatures that yield productive simulations. Except the two lowest temperature simulations where the hydrogen transfer is inhibited, all other unconstrained simulations (set-1) follow a lower potential energy path in the transfer process as compared to the constrained, mostly unproductive simulations of set-2. Thus the lower energy product state is only visited when the constraint in Ile839 is released in Model-1. The horizontal lines represent the classical transition state (RC=−0.078) and hydrogen nuclear zero point energy (H-ZPE) corrected transition state (RC=−0.121) obtained from previous the quantum dynamics study7.