Fig. 7: Potential of mean force of 1 and 1a entering the active site under different condition. | Nature Communications

Fig. 7: Potential of mean force of 1 and 1a entering the active site under different condition.

From: Reaction engineering blocks ether cleavage for synthesizing chiral cyclic hemiacetals catalyzed by unspecific peroxygenase

Fig. 7

a PMF of tetrahydrofuran 1 and tetrahydrofuran-2-ol 1a entering the active site at pH = 4 (left) and pH = 9 (right). The umbrella sampling simulations were performed using the model with different protonation states of the ionizable residues in the enzyme. b PMF of tetrahydrofuran-2-ol 1a entering the active site at pH = 9 in the presence of buffer molecules in the solution. The curve shows the average of values of three independent PMFs, while the error bar shows the error deviation.

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