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Related Concept Videos

Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

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The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...
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Free Energy01:21

Free Energy

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Free energy—abbreviated as G for the scientist Gibbs who discovered it—is a measurement of useful energy that can be extracted from a reaction to do work. It is the energy in a chemical reaction that is available after entropy is accounted for. Reactions that take in energy are considered endergonic and reactions that release energy are exergonic. Plants carry out endergonic reactions by taking in sunlight and carbon dioxide to produce glucose and oxygen. Animals, in turn, break...
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Free Energy and Equilibrium00:55

Free Energy and Equilibrium

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The free energy change for a process may be viewed as a measure of its driving force. A negative value for ΔG represents a driving force for the process in the forward direction, while a positive value represents a driving force for the process in the reverse direction. When ΔG is zero, the forward and reverse driving forces are equal, and the process occurs in both directions at the same rate (the system is at equilibrium).
The reaction quotient, Q, is a convenient measure of the...
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Free Energy and Equilibrium02:56

Free Energy and Equilibrium

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The free energy change for a process may be viewed as a measure of its driving force. A negative value for ΔG represents a driving force for the process in the forward direction, while a positive value represents a driving force for the process in the reverse direction. When ΔGrxn is zero, the forward and reverse driving forces are equal, and the process occurs in both directions at the same rate (the system is at equilibrium).
Recall that Q is the numerical value of the mass action...
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An Introduction to Free Energy01:05

An Introduction to Free Energy

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How can we compare the energy that releases from one reaction to that of another reaction? We use a measurement of free energy to quantitate these energy transfers. Scientists call this free energy Gibbs free energy (abbreviated with the letter G) after Josiah Willard Gibbs, the scientist who developed the measurement. According to the second law of thermodynamics, all energy transfers involve losing some energy in an unusable form such as heat, resulting in entropy. Gibbs free energy...
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Gibbs Free Energy02:39

Gibbs Free Energy

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One of the challenges of using the second law of thermodynamics to determine if a process is spontaneous is that it requires measurements of the entropy change for the system and the entropy change for the surroundings. An alternative approach involving a new thermodynamic property defined in terms of system properties only was introduced in the late nineteenth century by American mathematician Josiah Willard Gibbs. This new property is called the Gibbs free energy (G) (or simply the free...
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Updated: Jan 8, 2026

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One for All, All for One: A Unified Framework for Free-Energy Calculations.

Mengchen Zhou1,2, Xuyang Liu1,2, Xueguang Shao1,2

  • 1Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, College of Chemistry, Nankai University, Tianjin 300071, China.

Accounts of Chemical Research
|December 22, 2025
PubMed
Summary
This summary is machine-generated.

Enhanced sampling methods like adaptive biasing force (ABF) improve molecular dynamics (MD) free-energy calculations. A new unified strategy, Well-tempered metadynamics-xABF (WTM-xABF), offers efficiency and broad applicability.

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Area of Science:

  • Computational Chemistry and Biophysics
  • Molecular Dynamics Simulations
  • Free-Energy Calculations

Background:

  • Enhanced sampling techniques are crucial for molecular dynamics (MD) free-energy calculations in complex systems.
  • Existing methods for geometrical, alchemical, and generalized-ensemble free-energy calculations have limitations and can lead to reproducibility issues.
  • The adaptive biasing force (ABF) framework has been expanded theoretically and applied to various free-energy calculation types.

Purpose of the Study:

  • To review recent developments in the adaptive biasing force (ABF) framework.
  • To introduce a unified strategy, Well-tempered metadynamics-xABF (WTM-xABF), for diverse free-energy calculations.
  • To demonstrate the versatility and efficiency of WTM-xABF across different applications.

Main Methods:

  • Expansion of the theoretical foundation of the adaptive biasing force (ABF) framework.
  • Development and implementation of the unified Well-tempered metadynamics-xABF (WTM-xABF) strategy.
  • Application of WTM-xABF to geometrical, alchemical, generalized-ensemble, and hybrid free-energy calculations.

Main Results:

  • WTM-xABF successfully integrates geometrical, alchemical, and generalized-ensemble schemes with minimal parameter tuning.
  • Geometrical and alchemical variants of WTM-xABF demonstrate competitive or superior efficiency compared to state-of-the-art algorithms.
  • Demonstrated applications include disentangling coupled motions in biochemical systems, protein-ligand binding free-energy calculations, and protein folding simulations.

Conclusions:

  • WTM-xABF provides a robust, accessible, and computationally efficient platform for a wide range of free-energy calculations.
  • The unified strategy addresses methodological diversity and reproducibility concerns in molecular dynamics simulations.
  • WTM-xABF is well-positioned to advance research in physical chemistry, biophysics, and drug discovery.