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. Author manuscript; available in PMC: 2014 Jan 16.
Published in final edited form as: J Am Chem Soc. 2012 Dec 31;135(2):717–725. doi: 10.1021/ja3084384

Figure 3.

Figure 3

Representative snapshots from MD simulations of D40N KSI with bound EQU in its anionic form for the (A) M116C-CN and (B) F86C-CN systems. The residues that are included in the QM region for the QM/MM calculations of the vibrational shifts and line shapes are depicted with thicker lines.