Energetics of the rotation of the hydroxyethyl group of hydrolyzed biapenem in solution and in the enzyme (Configuration No. 4 in Table 1 and Fig. 6A).
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ΔG values (kcal/mol) are the mean and standard deviation (in parenthesis) of two metadynamics simulations started respectively from conformation A (Fig. 2A) or B (Fig. 2B) of hydrolyzed biapenem. Values in bold highlight reactions that occur spontaneously.
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2015-12-02
