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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...
28.8K
Molecular Models02:00

Molecular Models

38.2K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.2K
Diffusion01:12

Diffusion

191.1K
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...
191.1K
Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

3.9K
The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
3.9K
Passive Diffusion: Overview and Kinetics01:17

Passive Diffusion: Overview and Kinetics

447
Passive diffusion is a critical process that allows small lipophilic drugs to cross the cell membrane along a concentration gradient. This mechanism's efficiency depends on four primary factors: the membrane's surface area, the drug's lipid-water partition coefficient, the concentration gradient, and the membrane's thickness.
When administered orally, drugs establish a substantial concentration gradient between the gastrointestinal (GI) lumen and the bloodstream, expediting...
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Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.2K
VSEPR Theory for Determination of Electron Pair Geometries
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相关实验视频

Updated: Jun 21, 2025

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

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学习联合2D和3D图形扩散模型,用于完整的分子生成.

Han Huang, Leilei Sun, Bowen Du

    IEEE transactions on neural networks and learning systems
    |July 8, 2024
    PubMed
    概括
    此摘要是机器生成的。

    我们介绍JODO,这是一个新的联合二维和三维图形扩散模型,用于分子生成. 通过同时建模结合图和3D结构,JODO增强了分子设计,优于现有的方法.

    更多相关视频

    A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA
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    A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA

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    Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix
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    Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix

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    相关实验视频

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    Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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    Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

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    A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA
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    A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA

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    Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix
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    科学领域:

    • 计算化学是一种计算化学.
    • 深度学习用于药物发现.
    • 分子建模分子建模

    背景情况:

    • 深度生成模型通过生成新型分子来推进药物发现和材料科学.
    • 当前的模型往往侧重于二维结合图或三维几何,限制了生成质量.
    • 联合建模二维和三维分子表示对于改进分子设计至关重要.

    研究的目的:

    • 提出一个新的深度生成模型,JODO,用于联合2D和3D分子图形生成.
    • 开发一个扩散图形变压器 (DGT),以有效地捕获2D和3D分子数据之间的相关性.
    • 为了实现反向分子设计,针对特定的量子性质.

    主要方法:

    • 开发了一种联合的2D和3D图形扩散模型 (JODO),用于生成包括原子类型,电荷,键和3D坐标在内的完整分子表示.
    • 引入了一个扩散图形变压器 (DGT),具有关系注意力机制,用于模拟2D图形和3D几何之间的依赖关系.
    • 启用了DGT中的标量属性和几何向量的并发传播和更新.

    主要成果:

    • 在QM9和GEOM-Drugs数据集上,JODO在无条件联合生成方面明显优于基线模型.
    • 该模型在几步快速采样中表现出强的性能,用于分子生成.
    • 在反向分子设计和分子图表生成任务中,JODO显示出有效性.

    结论:

    • 通过整合二维和三维信息,JODO代表了分子设计生成模型的重大进步.
    • 拟议的扩散图形变压器有效地捕捉了对高保真分子生成至关重要的相互依赖.
    • 乔多为无条件和条件 (反向) 分子设计提供了一个多功能平台,加速药物发现和材料科学.