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Updated: Jun 10, 2025

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

9.0K

有效的机器学习方法用于准确的自由能量配置文件和运动速率

Timothée Devergne1, Leon Huet2, Fabio Pietrucci2

  • 1<a href="https://ror.org/05abgg682">Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie</a>, UMR 7590 CNRS, <a href="https://ror.org/02en5vm52">Sorbonne Université</a>, Muséum National d'Histoire Naturelle - Paris 75005, France; Atomistic Simulations, <a href="https://ror.org/042t93s57">Italian Institute of Technology</a>, 16142 Genoa, Italy; and Computational Statistics and Machine Learning, <a href="https://ror.org/042t93s57">Italian Institute of Technology</a>, 16142 Genoa, Italy.

Physical review. E
|October 19, 2024
PubMed
概括

本研究介绍了一种高效的机器学习潜力培训方法,使用无偏的轨迹. 这种方法显著降低了探索化学反应自由能量景观的计算成本.

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The Importance of Correct Protein Concentration for Kinetics and Affinity Determination in Structure-function Analysis19:16

The Importance of Correct Protein Concentration for Kinetics and Affinity Determination in Structure-function Analysis

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Free Energy and Equilibrium

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).
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Introduction to Enzyme Kinetics

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Enzyme Kinetics

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Arrhenius Plots02:34

Arrhenius Plots

The Arrhenius equation relates the activation energy and the rate constant, k, for chemical reactions. In the Arrhenius equation, k = Ae−Ea/RT, R is the ideal gas constant, which has a value of 8.314 J/mol·K, T is the temperature on the kelvin scale, Ea is the activation energy in J/mole, e is the constant 2.7183, and A is a constant called the frequency factor, which is related to the frequency of collisions and the orientation of the reacting molecules.
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