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

37.8K
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.
37.8K
Molecular Shapes01:18

Molecular Shapes

56.7K
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...
56.7K
VSEPR Theory02:37

VSEPR Theory

9.0K
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...
9.0K
Newman Projections02:06

Newman Projections

16.4K
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...
16.4K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.0K
VSEPR Theory for Determination of Electron Pair Geometries
34.0K
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

67.4K
Overview of VSEPR Theory
67.4K

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

Optimization of linezolid infusion duration in critically ill patients: a population pharmacokinetic analysis of the trade-off between efficacy and toxicity.

Frontiers in pharmacology·2026
Same author

Dual-stage deep learning framework for neuroblastoma differentiation by integrating cell segmentation and multiscale modeling.

World journal of pediatric surgery·2026
Same author

Exploring LTB-mediated T cell differentiation as a prognostic marker in triple-negative breast cancer.

Breast cancer research : BCR·2026
Same author

Probing picometre-scale interlayer deformations via hyperbolic polaritons.

Nature·2026
Same author

Sensor-Driven Deep Learning for Smart Home Intelligence: Signal Analysis, Multimodal Perception, and System-Level Applications.

Sensors (Basel, Switzerland)·2026
Same author

Global Publication Trends and Advances in Striae Distensae Research: A Bibliometric Analysis.

Journal of cosmetic dermatology·2026

相关实验视频

Updated: Jun 3, 2025

Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

9.6K

PACKMOL-GUI:一个全集的VMD接口,用于高效的分子包装.

Jian Huang1,2, Chenchen Wu3, Xiner Yang4

  • 1Sino-Finland Joint AI Laboratory for Child Health of Zhejiang Province, Hangzhou 310052, China.

Journal of chemical information and modeling
|January 11, 2025
PubMed
概括

PACKMOL-GUI是一款新的VMD插件,提供了一个用于分子建模的开源图形界面. 它通过将参数设置与可视化工具集成来简化复杂的分子包装.

更多相关视频

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.2K
Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling
10:27

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

Published on: October 21, 2018

12.3K

相关实验视频

Last Updated: Jun 3, 2025

Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

9.6K
Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.2K
Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling
10:27

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

Published on: October 21, 2018

12.3K

科学领域:

  • 计算化学计算化学
  • 分子建模分子建模
  • 科学软件开发科学软件开发

背景情况:

  • PACKMOL是分子建模的关键工具,但缺乏用户友好的界面.
  • 现有的局限性阻碍了参数设置的集成和约束的可视化.

研究的目的:

  • 为PACKMOL开发一个开源的图形用户界面 (GUI).
  • 通过整合参数配置和可视化来提高PACKMOL的可用性.

主要方法:

  • 开发了PACKMOL-GUI作为VMD (视觉分子动力学) 的插件.
  • 使用了Tcl/Tk工具包来实现动态扩展.
  • 集成的PACKMOL参数配置与VMD的可视化功能.

主要成果:

  • PACKMOL-GUI提供了一个直观的面板,用于配置所有PACKMOL参数.
  • 方便在VMD.内可视化分子结构和几何约束 (立方体,盒子,球体).
  • 在VMD和PACKMOL之间实现了无的相互作用,以实现高效的分子包装.

结论:

  • PACKMOL-GUI解决了对PACKMOL的强大,开源的GUI的需求.
  • 提供一个高效的,全合一的平台,用于打包复杂的分子系统.
  • 为研究人员提高分子建模的可访问性和实用性.