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. Author manuscript; available in PMC: 2012 Sep 2.
Published in final edited form as: ACS Catal. 2011 Sep 2;1(9):1083–1089. doi: 10.1021/cs200258e

Figure 4.

Figure 4

Molecular dynamic simulations of thioanisole entering the active site of artificial biocatalysts A) 1•Mb(T39C/L72C) and B) 1•Mb(T39C/S108C). Overlaid snapshots (0.5 ps each) of thioanisole molecules are in blue with color progressing from lighter to darker with elapsed time. Residues lining the Xe4 binding cleft are shown in white (for clarity only atom positions for the first structure are shown) and V68 is transparent to allow visualization inside the Xe4 cleft, MnSalen is shown in green and histidine 64 is shown in grey. The white arrow indicates the general path taken by substrate as it enters the binding cavity.