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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 Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

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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:
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The Quantum-Mechanical Model of an Atom02:45

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing...
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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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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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The word "gas" comes from the Flemish word meaning "chaos," first used to describe vapors by the chemist J. B. van Helmont. Consider a container filled with gas, with a continuous and random motion of molecules. During collisions, the velocity component parallel to the wall is unchanged, and the component perpendicular to the wall reverses direction but does not change in magnitude. If the molecule’s velocity changes in the x-direction, then its momentum is changed.
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How to Use Quantum Computers for Biomolecular Free Energies.

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This study introduces FreeQuantum, a computational pipeline that integrates quantum mechanics and machine learning to accurately model large biomolecular complexes. It enables efficient, quantum computing-enhanced free energy calculations for drug discovery and understanding biological processes.

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Area of Science:

  • Computational chemistry
  • Biophysics
  • Quantum computing

Background:

  • Free energy calculations are crucial for understanding biochemical processes and molecular recognition.
  • Accurate quantum-mechanical energies are limited to small systems, hindering the study of large biomacromolecules.
  • Existing methods struggle to balance accuracy with computational cost for complex biological systems.

Purpose of the Study:

  • To develop a computational pipeline (FreeQuantum) that integrates quantum mechanics and machine learning for accurate free energy calculations of large biomolecular complexes.
  • To demonstrate a novel quantum embedding strategy for linking accurate quantum-mechanical data from substructures to the overall potential energy.
  • To analyze the requirements for quantum computers to enhance these calculations.

Main Methods:

  • A two-fold quantum embedding strategy is employed, treating inner quantum cores with high accuracy.
  • Machine learning is used to link accurate quantum-mechanical data from substructures to the entire biomolecular complex.
  • The approach was validated using molecular recognition of a ruthenium-based anticancer drug by its protein target.
  • Requirements for quantum computing integration were analyzed.

Main Results:

  • The FreeQuantum pipeline successfully demonstrates the viability of integrating quantum mechanics, machine learning, and quantum computing for biomolecular simulations.
  • The quantum embedding strategy allows for accurate calculations on large systems by leveraging high-accuracy data for critical substructures.
  • Analysis identified specific requirements for quantum computers to provide significant enhancements to free energy calculations.

Conclusions:

  • The FreeQuantum pipeline offers an efficient and accurate method for modeling biochemical processes, overcoming limitations of traditional quantum-chemical methods.
  • This integrated approach paves the way for quantum computing-enhanced molecular modeling, accelerating drug discovery and biological insights.
  • Accurate free energy calculations are achievable for large biomolecules by combining quantum computing speedups with classical simulation techniques.