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

Hydrogen Bonds01:04

Hydrogen Bonds

8.7K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
8.7K
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

52.0K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
52.0K
IR Spectrum Peak Broadening: Hydrogen Bonding01:23

IR Spectrum Peak Broadening: Hydrogen Bonding

1.1K
The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...
1.1K
Intermolecular Forces03:13

Intermolecular Forces

58.8K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
58.8K
Van der Waals Interactions01:24

Van der Waals Interactions

64.1K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
64.1K
Covalent Bonds01:08

Covalent Bonds

7.4K
Overview
When two atoms share electrons to complete their valence shells, they create a covalent bond. An atom's electronegativity—the force with which shared electrons are pulled towards an atom—determines how the electrons are shared. Molecules formed with covalent bonds can be either polar or nonpolar. Atoms with similar electronegativities form nonpolar covalent bonds; the electrons are shared equally. Atoms with different electronegativities share electrons unequally,...
7.4K

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

Exploring P450 superfamily diversity with P450Atlas - Online tool for automated subfamily assignment.

Protein science : a publication of the Protein Society·2025
Same author

deepBBQ: A Deep Learning Approach to the Protein Backbone Reconstruction.

Biomolecules·2024
Same author

Automated Protein Secondary Structure Assignment from C<i>α</i> Positions Using Neural Networks.

Biomolecules·2022
Same author

Lifestyles Shape the Cytochrome P450 Repertoire of the Bacterial Phylum <i>Proteobacteria</i>.

International journal of molecular sciences·2022
Same author

An Unprecedented Number of Cytochrome P450s Are Involved in Secondary Metabolism in <i>Salinispora</i> Species.

Microorganisms·2022
Same author

Contrasting Health Effects of <i>Bacteroidetes</i> and <i>Firmicutes</i> Lies in Their Genomes: Analysis of P450s, Ferredoxins, and Secondary Metabolite Clusters.

International journal of molecular sciences·2022

相关实验视频

Updated: Jul 27, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K

对于键相互作用的粗粒度潜力.

Justyna D Kryś1, Dominik Gront1

  • 1Faculty of Chemistry, Biological and Chemical Research Center, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland.

Journal of molecular graphics & modelling
|June 9, 2023
PubMed
概括
此摘要是机器生成的。

这项研究引入了一种新的方法来描述键,仅使用Cα位置进行蛋白质模拟. 新能源函数准确地识别了模拟中的键和蛋白质结构,就像模拟中的β-sheet一样.

关键词:
粗谷物方法粗谷物方法气键是一种气键.提交的平均战场力量.蛋白质建模模型

更多相关视频

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.7K
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

相关实验视频

Last Updated: Jul 27, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.7K
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

科学领域:

  • 计算生物学是一种计算生物学.
  • 生物物理学的生物物理.
  • 结构生物学是结构生物学.

背景情况:

  • 蛋白质的结构和动态对于生物过程至关重要.
  • 键是蛋白质折叠的关键,但很难建模,特别是在缩小模型中.
  • 准确的数学公式的键仍然是一个挑战.

研究的目的:

  • 为粗粒度模拟提出一种新的键能量函数.
  • 仅根据Cα位置来定义这个函数.
  • 评估它在识别键和蛋白质结构方面的准确性.

主要方法:

  • 开发了一种新的键能量函数,仅使用Cα原子位置.
  • 在蛋白质模型的粗粒模拟中应用了该函数.
  • 评估了该函数在识别键和二次结构方面的准确性.

主要成果:

  • 新的键能量函数在识别键时达到80%以上的准确性.
  • 在对β-粉样的模拟中成功识别了β-片结构.
  • 在粗粒蛋白模拟中证明了基于Cα的能量功能的实用性.

结论:

  • 提出的基于Cα的键能量函数对于粗粒度模拟是有效的.
  • 这种方法简化了建模,同时保持了预测蛋白质结构的准确性.
  • 为研究蛋白质折叠和动态提供了一个有前途的方法.