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Updated: May 16, 2026

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
Published on: January 16, 2016
Comparison of predictive approaches to the dynamics of activated catalytic processes
Giorgio Conter1, Thantip Roongcharoen1, David J Wales2
1Consiglio Nazionale delle Ricerche - Istituto di Chimica dei Composti Organometallici, Via Moruzzi 1, 56124 Pisa, Italy. alessandro.fortunelli@cnr.it.
Abstract:
We compare two systematic approaches for constructing the kinetic transition network associated with a catalytic reaction, namely reactive global optimization (RGO) and discrete path sampling (DPS). We test convergence of pathways for selected steps of the dealloying processes occurring in Pt2Mn slab models under oxidative conditions for a DFT-parametrized machine learning interaction potential (MLIP). We find close agreement between the approaches. In particular, both schemes resolve multistep transformations that appeared as single steps in a previous meta-dynamics (m-Dyn) treatment. RGO and DPS are therefore proposed as effective tools for the systematic exploration of reaction paths in catalysis.
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