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相关概念视频

Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

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Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
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Pharmacodynamics: Overview and Principles01:21

Pharmacodynamics: Overview and Principles

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Pharmacodynamics is a scientific field that delves into drugs' intricate biochemical, cellular, and physiological effects on the human body. The study of pharmacodynamics helps us understand how drugs interact with the body and elicit various responses.
Most drugs' effects result from their interactions with drug receptors or targets within the body. These interactions trigger specific responses at the cellular or systemic level. Drug receptors can be found on the surfaces of cells or...
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Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)00:53

Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)

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Acyclic diene metathesis polymerization or ADMET polymerization involves cross-metathesis of terminal dienes, such as 1,8-nonadiene, to give linear unsaturated polymer and ethylene. As ADMET is a reversible process, the formed ethylene gas must be removed from the reaction mixture to complete the polymerization process.
Similar to cross-metathesis, ADMET also involves the formation of metallacyclobutane intermediate by [2+2] cycloaddition of one of the double bonds of a terminal diene with...
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Introduction to Enzyme Kinetics01:19

Introduction to Enzyme Kinetics

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Enzyme kinetics studies the rates of biochemical reactions. Scientists monitor the reaction rates for a particular enzymatic reaction at various substrate concentrations. Additional trials with inhibitors or other molecules that affect the reaction rate may also be performed.
The experimenter can then plot the initial reaction rate or velocity (Vo) of a given trial against the substrate concentration ([S]) to obtain a graph of the reaction properties. For many enzymatic reactions involving a...
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Nonlinear Pharmacokinetics: Michaelis-Menten Equation01:18

Nonlinear Pharmacokinetics: Michaelis-Menten Equation

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The Michaelis–Menten equation is a fundamental model for describing capacity-limited kinetics in drug metabolism. It offers insights into the rate of decline of plasma drug concentration Cp over time, with Vmax and KM as pivotal parameters.
Vmax represents the maximum achievable process rate, while KM, known as the Michaelis constant, signifies the drug concentration at which the process rate reaches half its maximum. This relationship between Vmax, KM, and Cp gives rise to three distinct...
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Analysis Methods of Pharmacokinetic Data: Model and Model-Independent Approaches01:14

Analysis Methods of Pharmacokinetic Data: Model and Model-Independent Approaches

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Drug disposition in the body is a complex process and can be studied using two major approaches: the model and the model-independent approaches.
The model approach uses mathematical models to describe changes in drug concentration over time. Pharmacokinetic models help characterize drug behavior in patients, predict drug concentration in the body fluids, calculate optimum dosage regimens, and evaluate the risk of toxicity. However, ensuring that the model fits the experimental data accurately...
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Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
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来自元力学的动力学:原理,应用和前景.

Dhiman Ray1, Michele Parrinello1

  • 1Atomistic Simulations, Italian Institute of Technology, Via Enrico Melen 83, 16152 Genova, Italy.

Journal of chemical theory and computation
|August 16, 2023
PubMed
概括

超动力学模拟现在可以计算罕见事件的动力学. 本综述涵盖了用于分子动力学模拟的增强采样以确定速率常数的方法,应用和挑战.

科学领域:

  • 计算化学和分子动力学模拟.
  • 针对罕见事件的增强采样技术.
  • 动力学和自由能量计算.

背景情况:

  • 超动力学是自由能源景观的关键增强采样算法.
  • 10年前引入的稀有元动力学,可以计算过渡动力学.
  • 基于元动力学的方法在计算分子科学中越来越多地使用.

研究的目的:

  • 从类似于元动力学的方法来阐明动力学的原则.
  • 讨论使用增强抽样计算的动力学计算方法的发展.
  • 突出该领域的应用和挑战.

主要方法:

  • 使用元动力学和相关的增强采样技术.
  • 将分子动力学模拟应用于罕见事件.
  • 分析自由能景观以确定动力学和速率常数.

主要成果:

  • 基于元动力学的方法已经成功地应用于各种系统.
  • 这些系统包括蛋白质-连接体结合,蛋白质折叠,化学反应和核化.
  • 该审查综合了原则,发展和应用.

结论:

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  • 超动力学为研究罕见事件的动力学提供了强大的工具.
  • 从增强的采样模拟中准确地重建动力学提出了挑战.
  • 预计未来的发展将扩大这些方法的范围和准确性.