Related Experiment Video
Updated: Mar 29, 2026

A Web Tool for Generating High Quality Machine-readable Biological Pathways
Published on: February 8, 2017
Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate
Carine Michel1, Alessandro Laio1, Anne Milet1
1Département de Chimie Moléculaire, Chimie Théorique, UMR-5250, ICMG FR-2607, CNRS, Université Joseph Fourier Grenoble I, DU BP 53 38041 Grenoble Cedex 09 France, SISSA, ISAS, Via Beirut 2-4, I-34014 Trieste, Italy, and Institut Universitaire de France, France.
Abstract:
By using metadynamics at a temperature T0 we reconstruct the free energy FT0(E,s) as a function of the potential energy E and of a geometrical variable s. We show here that from FT0(E,s) one can estimate the free energy also at a different temperature. This allows tracing the entropy and characterizing the properties of molecular systems at all temperatures by a single simulation. We validate this approach on the water dimer dissociation.
Related Concept Videos
Standard Entropy Change for a Reaction
Entropy Change in Reversible Processes
The statement can be further generalized to prove that entropy is a state function. Take a cyclic process between any two points on a p-V diagram.
Entropy Changes Accompanying Specific Processes
Energy Diagrams, Transition States, and Intermediates
Amplifying Signals via Enzymatic Cascade
Entropy within the Cell

