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

Radical Chain-Growth Polymerization: Chain Branching01:17

Radical Chain-Growth Polymerization: Chain Branching

1.9K
The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
1.9K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.1K
Molecular Orbital Energy Diagrams
19.1K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.0K
Overview of Molecular Orbital Theory
32.0K
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

8.9K
Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
8.9K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.3K
VSEPR Theory for Determination of Electron Pair Geometries
34.3K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.5K
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...
10.5K

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

Protein Loop Modeling via the Discretizable Distance Geometry Problem with Hydrogen-Based NMR Constraints.

ACS omega·2026
Same author

Conformal Coordinates for Molecular Geometry: From 3D to 5D.

Journal of computational chemistry·2026
Same author

A Probabilistic Approach in the Search Space of the Molecular Distance Geometry Problem.

Journal of chemical information and modeling·2024
Same author

Increased circulating butyrate and ursodeoxycholate during probiotic intervention in humans with type 2 diabetes.

BMC microbiology·2022
Same author

Distance geometry and protein loop modeling.

Journal of computational chemistry·2021
Same author

Medical Food Assessment Using a Smartphone App With Continuous Glucose Monitoring Sensors: Proof-of-Concept Study.

JMIR formative research·2021

相关实验视频

Updated: Jun 25, 2025

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K

一个分支和边界算法,用于分子有序覆盖问题.

Michael Souza1, Nilton Maia1, Rômulo S Marques2

  • 1Departamento de Estatística e Matemática Aplicada, Universidade Federal do Ceará, Fortaleza, Brazil.

Journal of computational biology : a journal of computational molecular cell biology
|May 22, 2024
PubMed
概括

这项研究引入了一种新的方法,用于解决复杂的分子结构问题,使用分子有序覆盖问题. 它提高了从NMR数据中确定3D分子结构的计算效率.

关键词:
分支和边界的分支和边界可分辨的分子距离几何问题分子排序覆盖问题蛋白质的几何结构

更多相关视频

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K
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

相关实验视频

Last Updated: Jun 25, 2025

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K
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

科学领域:

  • 计算化学是一种计算化学.
  • 结构生物学是结构生物学.
  • 生物信息学是一种生物信息学.

背景情况:

  • 可分辨分子距离几何问题 (DMDGP) 对于使用NMR数据进行3D分子结构确定至关重要.
  • 增加分子大小和灵活性使DMDGP的分辨率复杂化.

研究的目的:

  • 开发一种新的策略,有效解决复杂的DMDGP实例.
  • 优化距离约束的排序,以提高计算性能.

主要方法:

  • 通过分子排序覆盖问题引入了一种新的策略.
  • 使用了一种专门的分支和边界 (BB) 算法.
  • 从蛋白质数据库中对合成和真实蛋白质结构进行了测试.

主要成果:

  • 证明了贪启发式对复杂分子场景的有效性.
  • 突出了BB算法的实用性作为DMDGP的验证机制.
  • 提高了大分子的DMDGP分辨率的计算效率.

结论:

  • 拟议的方法提高了从NMR数据中构建3D分子结构的计算效率.
  • 这项研究对蛋白质折叠,药物设计和分子建模有意义.
  • 该BB算法作为一个有效的验证工具用于DMDGP解决方案.