Analysis reveals the role of concentration-dependent entropy in peptide bond formation kinetics during aminolysis.
Potential-of-mean-force (PMF) computations, for free-energy surfaces (FES) of reactions from molecular dynamics simulations, omit a concentration-dependent entropy term, which can cause difficulties in interpretation of concentration-dependent kinetics. Here the case of aminolysis of esters (amine + ester → amide + alcohol), which has known pH-dependent kinetics, is re-examined.
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Allan L. L. East (2025) studied this question.
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