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. Author manuscript; available in PMC: 2010 Jun 8.
Published in final edited form as: J Am Chem Soc. 2009 Apr 15;131(14):5274–5284. doi: 10.1021/ja809660g

Figure 4.

Figure 4

Identifying optimal angles and distances for proton transfer (cyclic glutamate carbanion) from MD simulations. Plots of Cα–H–S angles and Cα–S distances from structures obtained from MD trajectories of the cyclic glutamate racemase–glutamate carbanion complex. The upper panel corresponds to coordinates of Cys74, and the lower panel corresponds to coordinates of Cys185. Structures that yielded angles and distances most appropriate for proton transfer were selected for semiempirical and QM/MM transition-state searches. The specific structures that were selected are circled in red.