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Calculating Standard Free Energy Changes

Calculating Standard Free Energy Changes

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...

Free Energy Changes for Nonstandard States

Free Energy Changes for Nonstandard States

The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:

Maxwell-Boltzmann Distribution: Problem Solving

Maxwell-Boltzmann Distribution: Problem Solving

Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by

Gibbs Free Energy

Gibbs Free Energy

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...

Thermodynamic Potentials

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...

Gibbs Free Energy and Thermodynamic Favorability

Gibbs Free Energy and Thermodynamic Favorability

The spontaneity of a process depends upon the temperature of the system. Phase transitions, for example, will proceed spontaneously in one direction or the other depending upon the temperature of the substance in question. Likewise, some chemical reactions can also exhibit temperature-dependent spontaneities. To illustrate this concept, the equation relating free energy change to the enthalpy and entropy changes for the process is considered:

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Integrated Boltzmann Sampling: A Few-State Approach for Efficient Multistate Free Energy Calculations.

Xiaohan Lin¹, Yijie Xia^1,2, Jun Zhang³

¹New Cornerstone Science Laboratory, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

Journal of Chemical Theory and Computation

|January 6, 2026

Summary

This summary is machine-generated.

Integrated Boltzmann Sampling (IBS) offers a faster way to calculate free energy differences in computational chemistry. This method reduces computational cost and time while maintaining accuracy, making it a valuable tool for drug discovery.

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Published on: April 12, 2019

Area of Science:

Computational chemistry
Molecular modeling
Biophysics

Background:

Free energy calculations are crucial for computational chemistry tasks like drug discovery.
Current methods are computationally expensive due to extensive sampling requirements.

Purpose of the Study:

Introduce Integrated Boltzmann Sampling (IBS), a novel few-state framework.
Reduce the computational cost and time for free energy calculations.

Main Methods:

IBS integrates multistate thermodynamic sampling into artificial ensembles.
Trajectories are reweighted to recover thermodynamic information from fewer states.
Reduces sampling cost from K·S to (1 - ϵ + Kϵ)·S.

Main Results:

IBS achieved accuracy comparable to replica-based methods on SAMPL6 and FX receptor benchmarks.
Reduced computational wall time by approximately 50-60%.

Conclusions:

Chemically accurate free energy predictions do not necessitate exhaustive replica sampling.
IBS provides an efficient alternative for applications requiring accurate free energy differences.