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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...
22.1K
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

9.3K
9.3K
Calculating the Equilibrium Constant02:46

Calculating the Equilibrium Constant

32.8K
The equilibrium constant for a reaction is calculated from the equilibrium concentrations (or pressures) of its reactants and products. If these concentrations are known, the calculation simply involves their substitution into the Kc expression.
For example, gaseous nitrogen dioxide forms dinitrogen tetroxide according to this equation:
32.8K
Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

11.6K
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:
 
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
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Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

826
Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
826
Calculating Equilibrium Concentrations02:05

Calculating Equilibrium Concentrations

48.6K
Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...
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相关实验视频

Updated: Sep 12, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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机器学习增强计算量子古典结合自由能量的计算.

Moritz Bensberg1, Marco Eckhoff1, F Emil Thomasen2

  • 1Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, Zurich 8093, Switzerland.

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|August 5, 2025
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概括

本研究引入了一种使用量子力学/分子力学 (QM/MM) 和机器学习 (ML) 潜力的自动化工作流程,用于准确的蛋白质-药物结合自由能量计算,特别是用于金属药物.

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科学领域:

  • 计算化学是一种计算化学.
  • 生物物理学的生物物理.
  • 药物发现 药物发现

背景情况:

  • 准确预测蛋白质与药物结合的自由能量对于药物发现至关重要.
  • 经典模拟与金属药物作斗争,需要量子化学方法.
  • 混合量子力学/分子力学 (QM/MM) 提供了一个潜在的解决方案,但在计算上是昂贵的.

研究的目的:

  • 开发基于QM/MM的自动化工作流程,以实现高效的化学自由能模拟.
  • 为了能够准确地结合金属制剂的自由能量计算.
  • 提高自由能量模拟在计算药物设计中的效率和适用性.

主要方法:

  • 混合量子力学/分子力学 (QM/MM) 计算以采样潜在能量表面.
  • 训练机器学习 (ML) 在QM/MM能量和力量方面的潜力.
  • 为 QM/MM 数据开发一个扩展的包含元素的以原子为中心的对称函数描述器.
  • 将静电嵌入和远程静电纳入ML潜力.

主要成果:

  • 展示了基于QM/MM的自由能源模拟的通用和自动化工作流程.
  • 成功地将工作流应用于涉及金属药物 (NKP1339) 和有机抑制剂 (19G) 的蛋白质连接体复合体.
  • 拟议的ML描述符有效地表示具有多种化学元素的系统.

结论:

  • 开发的工作流程使得金属制剂的高效和准确的化学自由能量模拟成为可能.
  • 这种方法提高了蛋白质 - 连接体相互作用的预测能力,特别是在复杂系统中.
  • 该方法在加速药物发现和开发方面具有重大前景.