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Updated: Mar 27, 2026

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
Published on: January 16, 2016
Molecular Understanding of Free-Energy Landscapes
Marcello Sega1, Matteo Salvalaglio1
1Department of Chemical Engineering, Sargent Centre for Process Systems Engineering, and Thomas Young Centre, University College London, London, United Kingdom;
Abstract:
Free-energy surfaces (FESs) offer a unifying framework for understanding molecular-level structures, transformations, and thermodynamic stability. They distill the complexity of atomistic simulations into interpretable landscapes of metastable states, bridging molecular-level detail with macroscopic observables. This review provides researchers in molecular simulations, computational physical chemistry, and chemical engineering with a conceptual and practical guide to computing and interpreting FESs, from their statistical-mechanical foundations to modern machine learning approaches that are transforming the sampling, representation, and analysis of molecular systems.
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