Potential-of-Mean-Force vs Free-Energy Surfaces for pH-Dependent Mechanisms: The Case of Peptide Bond Formation in Ester 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.
Authors
- Allan L. L. East (ORCID: https://orcid.org/0000-0003-1898-4370)
Institutions
- University of Regina (CA)
Publication Details
- Journal
- The Journal of Physical Chemistry Letters
- Published
- 2025-08-14
- DOI
- https://doi.org/10.1021/acs.jpclett.5c01649
- Citations
- 1
- Primary Topic
- Force Microscopy Techniques and Applications
- Type
- article
- Field-Weighted Citation Impact
- 1.25