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相关概念视频

Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion03:48

Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion

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Although gaseous molecules travel at tremendous speeds (hundreds of meters per second), they collide with other gaseous molecules and travel in many different directions before reaching the desired target. At room temperature, a gaseous molecule will experience billions of collisions per second. The mean free path is the average distance a molecule travels between collisions. The mean free path increases with decreasing pressure; in general, the mean free path for a gaseous molecule will be...
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Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

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The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...
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Habitat Fragmentation02:31

Habitat Fragmentation

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Habitat fragmentation describes the division of a more extensive, continuous habitat into smaller, discontinuous areas. Human activities such as land conversion, as well as slower geological processes leading to changes in the physical environment, are the two leading causes of habitat fragmentation. The fragmentation process typically follows the same steps: perforation, dissection, fragmentation, shrinkage, and attrition.
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Diffusion01:12

Diffusion

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Diffusion is the passive movement of substances down their concentration gradients—requiring no expenditure of cellular energy. Substances, such as molecules or ions, diffuse from an area of high concentration to an area of low concentration in the cytosol or across membranes. Eventually, the concentration will even out, with the substance moving randomly but causing no net change in concentration. Such a state is called dynamic equilibrium, which is essential for maintaining overall...
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Diffusion01:21

Diffusion

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Diffusion is a type of passive transport. In passive transport, a substance tends to move from an area of high concentration to an area of low concentration until the concentration is equal across the space. For example, take the diffusion of substances through the air. When someone opens a perfume bottle in a room filled with people, the perfume is at its highest concentration in the bottle and is at its lowest at the edges of the room. The perfume vapor will diffuse, or spread away, from the...
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

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Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
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相关实验视频

Updated: Jan 21, 2026

Generation of Dynamical Environmental Conditions using a High-Throughput Microfluidic Device
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Generation of Dynamical Environmental Conditions using a High-Throughput Microfluidic Device

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一个有效的基于碎片的双条件扩散框架,用于分子生成.

Haotian Chen1,2,3, Yiting Shen4, Jichun Li5

  • 1Hubei Provincial Key Laboratory of Artificial Intelligence and Smart Learning, Central China Normal University, Wuhan, Hubei 430079, PR China.

Briefings in bioinformatics
|January 19, 2026
PubMed
概括
此摘要是机器生成的。

基于碎片的双条件扩散 (FDC-Diff) 通过生成有效分子来推进基于结构的药物设计. 这种新的框架区分了分子支架和R组,以提高化学可信性和3D结构精度.

关键词:
条件扩散模型的条件扩散模型.基于碎片的分子生成.基于结构的药物设计.

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科学领域:

  • 计算化学是一种计算化学.
  • 药物发现 药物发现
  • 分子建模分子建模

背景情况:

  • 基于碎片的分子生成是基于结构的药物设计 (SBDD) 的关键.
  • 现有的方法难以平衡3D结构约束和化学可信性.
  • 这种限制源于对分子支架和R组进行模糊的处理.

研究的目的:

  • 引入一种新的双条件扩散框架,FDC-Diff,用于基于片段的分子生成.
  • 整合化学先验和结构线索,以增强分子生成.
  • 改善生成具有化学有效性,合成可行性和药理相关性的分子.

主要方法:

  • FDC-Diff将分子生成分解为两个阶段:支架构建和R组编制.
  • 第一个阶段为全球拓构建了一个空间受限的支架.
  • 第二阶段为本地语义和属性改进添加R组,使用精选的反应规则和以物理化学为灵感的改进步骤.

主要成果:

  • 在SBDD基准指标上,FDC-Diff取得了最先进的表现.
  • 该模型成功地产生了化学有效和空间兼容的分子.
  • 与现有方法相比,FDC-Diff显示出更高的药理学相关性.

结论:

  • FDC-Diff为SBDD提供了基于碎片的分子生成的重大进展.
  • 该框架能够处理不同的脚手架和R组的不同角色,从而增强了分子设计.
  • FDC-Diff显示出作为加速药物发现的实用工具的潜力.