Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Molecular Models02:00

Molecular Models

38.0K
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.
38.0K
Newman Projections02:06

Newman Projections

16.5K
Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as...
16.5K
Molecular Shapes01:18

Molecular Shapes

56.8K
Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...
56.8K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.1K
VSEPR Theory for Determination of Electron Pair Geometries
34.1K
VSEPR Theory02:37

VSEPR Theory

9.1K
Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
9.1K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

TransKla: A Local-Global Cross-Attention Based Transformer Approach for Prediction of Lysine Lactylation Sites.

Journal of chemical information and modeling·2026
Same author

DrugDL: dual-modal deep learning framework for multi-property drug prediction and targeted therapy discovery.

Bioinformatics (Oxford, England)·2026
Same author

Mamba-ACP: a Hybrid State-Space and Transformer Framework for Interpretable Anticancer Peptide Prediction.

IEEE transactions on computational biology and bioinformatics·2026
Same author

SGLEPocket: A Spatial Gating and Local Feature Enhancement Network for Protein-Ligand Binding Pocket Prediction.

Journal of chemical information and modeling·2026
Same author

Leveraging Residual Graph Convolutional Networks with Cross-Attention Mechanisms for High-Accuracy Protein Function Prediction.

Journal of chemical information and modeling·2026
Same author

iDLDDG: predicting protein stability changes from missense mutations in DNA-binding proteins using integrated deep learning features.

Briefings in bioinformatics·2026

相关实验视频

Updated: Jun 13, 2025

Interactive Molecular Model Assembly with 3D Printing
06:15

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

9.9K

APMG:由原子化学特性驱动的3D分子生成

Yang Hua, Zhenhua Feng, Xiaoning Song

    IEEE/ACM transactions on computational biology and bioinformatics
    |September 10, 2024
    PubMed
    概括

    这项研究介绍了APMG,一种新的3D分子生成模型. APMG通过结合原子化学性质和优化训练数据来增强虚拟药物设计,以实现优质分子生成.

    科学领域:

    • 计算化学的计算化学
    • 药物发现 药物发现 药物发现
    • 机器学习 机器学习

    背景情况:

    • 3D分子生成 (MG) 对虚拟药物设计至关重要.
    • 现有的面具填充MG方法忽略了原子的化学性质,并使用低于最佳的训练数据.
    • 这些局限性阻碍了当前MG型号的性能.

    研究的目的:

    • 通过原子化学性质 (APMG) 驱动的基于面具填充的新型3D分子生成模型.
    • 提高药物设计中产生的分子的质量和准确性.
    • 解决现有的MG方法在化学性质和训练数据方面的局限性.

    主要方法:

    • 开发了一个基于注意力MPNN的编码器,将电子信息集成到原子表示中.
    • 设计了一个多功能分类器来预测电子信息,指导元素和债券类型预测.
    • 采用Chi-Square分布实现了一种新的原子训练位置生成方法.

    主要成果:

    • APMG模型有效地利用原子化学性质及其相关性,以生成高质量的分子.
    • 优化了原子位置训练数据,从而提高了生成精度.
    • 对CrossDocked数据集的评估表明APMG在最先进的方法上的优势.

    更多相关视频

    Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
    08:21

    Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

    Published on: April 13, 2022

    2.6K
    3D Printing of Biomolecular Models for Research and Pedagogy
    09:17

    3D Printing of Biomolecular Models for Research and Pedagogy

    Published on: March 13, 2017

    23.7K

    相关实验视频

    Last Updated: Jun 13, 2025

    Interactive Molecular Model Assembly with 3D Printing
    06:15

    Interactive Molecular Model Assembly with 3D Printing

    Published on: August 13, 2020

    9.9K
    Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
    08:21

    Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

    Published on: April 13, 2022

    2.6K
    3D Printing of Biomolecular Models for Research and Pedagogy
    09:17

    3D Printing of Biomolecular Models for Research and Pedagogy

    Published on: March 13, 2017

    23.7K

    结论:

    • APMG代表了基于面具填充的3D分子生成的重大进步.
    • 该模型的重点是化学性质和优化数据,增强了虚拟药物设计能力.
    • APMG显示出在计算化学和药物发现中产生高质量的分子的巨大潜力.