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相关概念视频

Molecular Models02:00

Molecular Models

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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.
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MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Synthetic Biology02:55

Synthetic Biology

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Synthetic biology is an interdisciplinary science that involves using principles from disciplines such as engineering, molecular biology, cell biology, and systems biology. It involves remodeling existing organisms from nature or constructing completely new synthetic organisms for applications such as protein or enzyme production, bioremediation, value-added macromolecule production, and the addition of desirable traits to crops, to name a few.
Golden rice
Golden rice is a genetically modified...
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Types of Chemical Bonds02:37

Types of Chemical Bonds

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Chemical bonding theories were pioneered by American chemist Gilbert N. Lewis. He developed a model called the Lewis model to explain the type and formation of different bonds. Chemical bonding is central to chemistry; it explains how atoms or ions bond together to form molecules. It explains why some bonds are strong and others are weak, or why one carbon bonds with two oxygens and not three; why water is H2O and not H4O. 
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Olefin Metathesis Polymerization: Overview01:13

Olefin Metathesis Polymerization: Overview

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Recently, the development of olefin metathesis polymerization advanced the field of polymer synthesis. Simply put, the reorganization of substituents on their double bonds between two olefins in the presence of a catalyst is known as the olefin metathesis reaction. The use of metathesis reaction for polymer synthesis is called olefin metathesis polymerization.
Ruthenium-based Grubbs catalyst is the most commonly used catalyst for olefin metathesis polymerization. Grubbs catalyst consists...
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Chemical Bonds02:40

Chemical Bonds

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Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons...
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相关实验视频

Updated: Sep 15, 2025

Author Spotlight: Functionalizing Metal-Organic Frameworks: Advancements, Challenges, and the Power of Post-Synthetic Ligand Exchange
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Author Spotlight: Functionalizing Metal-Organic Frameworks: Advancements, Challenges, and the Power of Post-Synthetic Ligand Exchange

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多式联结重建向生成分子设计的方向.

Jian Wang, Nikolay V Dokholyan

    bioRxiv : the preprint server for biology
    |July 14, 2025
    PubMed
    概括

    一个新的图形神经网络YuelBond,从不完美的3D和2D分子数据准确地重建化学键. 这一进步对于产生性药物发现至关重要,克服了现有方法的局限性.

    科学领域:

    • 计算化学是一种计算化学.
    • 人工智能在药物发现中的作用
    • 分子建模分子建模

    背景情况:

    • 生成模型通过创建新的2D和3D分子结构来加速新药设计.
    • 精确的化学键重建,特别是从扭曲的几何结构,是生成化学的一个重大挑战.

    研究的目的:

    • 推出YuelBond,一个多式图形神经网络框架,用于强大的化学键重建.
    • 从准确的3D坐标来处理键重建,新生成化合物的扰动几何形状,以及2D拓图.

    主要方法:

    • 开发YuelBond,一个多式联接图神经网络.
    • 对YuelBond在标准3D结构和原始de novo生成化合物 (CDG) 的性能进行评估.
    • 与RDKit.it.等传统基于规则的方法进行比较.

    主要成果:

    • 在标准的3D结构上,YuelBond获得了98.4%的F1分数.
    • 尤尔邦在扭曲的CDG上获得了92.7%的F1得分,表现强,超过了RDKit.
    • 该框架成功地从不完美的分子数据中重建债券.

    结论:

    • 优尔邦提供了准确可靠的债券重建,解决了产生性药物发现的关键差距.

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  • 该方法通过能够对不完美的分子几何形状进行强大的处理来增强生成模型的实用性.
  • 优尔邦德代表了计算药物设计管道的重大进步.