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

VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

42.3K
Effect of Lone Pairs of Electrons on Molecule Geometry
42.3K
Model Approaches for Pharmacokinetic Data: Distributed Parameter Models01:06

Model Approaches for Pharmacokinetic Data: Distributed Parameter Models

69
Pharmacokinetic models are mathematical constructs that represent and predict the time course of drug concentrations in the body, providing meaningful pharmacokinetic parameters. These models are categorized into compartment, physiological, and distributed parameter models.
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
69
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

406
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
406
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

50.7K
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,...
50.7K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.3K
VSEPR Theory for Determination of Electron Pair Geometries
34.3K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.7K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
1.7K

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

Revisiting what we lose by coarse-graining: Modeling cooperative hydrophobic phenomena with short-ranged, pair-additive forces.

The Journal of chemical physics·2026
Same author

Accurate Coarse-Graining of Conjugated Organic Molecules in Melts and Thin Films Using Density-Dependent Potentials.

Journal of chemical theory and computation·2026
Same author

Predicting energetic and entropic driving forces with coarse-grained models.

The Journal of chemical physics·2025
Same author

Analysis of mapping atomic models to coarse-grained resolution.

The Journal of chemical physics·2024
Same author

A Tribute to Gregory A. Voth.

The journal of physical chemistry. B·2024
Same author

Surveying the energy landscape of coarse-grained mappings.

The Journal of chemical physics·2024

相关实验视频

Updated: Jul 5, 2025

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
06:50

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions

Published on: January 26, 2024

1.8K

对对潜力的密度依赖的洞察力,用于预测粗粒度模型.

Maria C Lesniewski1, W G Noid1

  • 1Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States.

The journal of physical chemistry. B
|January 25, 2024
PubMed
概括

粗粒模型显示,溶剂对潜力更多地取决于密度而不是温度. 一个新的全球潜力准确地在广泛的条件下模拟液体溶剂.

科学领域:

  • 计算化学是一种计算化学.
  • 统计力学就是统计力学.

背景情况:

  • 开发精确的粗粒度 (CG) 模型,用于工业溶剂,如1,4-二和四二,对于高效的分子模拟至关重要.
  • 了解影响这些溶剂有效对潜力的因素是改善模型可转移性和预测能力的关键.

研究的目的:

  • 对1,4-二和四二的1位CG模型的有效对潜力的温度和密度依赖性进行研究.
  • 为工业溶剂开发一种强大且可预测的CG模型,适用于广泛的液态.

主要方法:

  • 利用广义的Yvon-Born-Green框架来分析多体相关性.
  • 开发了一个密度独立的相互作用潜力与一个配置独立的体积潜力相结合.
  • 创造了一个单一的全球潜力来建模分子间结构和状态的压力-体积方程.

主要成果:

  • 有效对潜力对密度的敏感性比温度更高.
  • 对潜力的密度依赖主要归因于多体相关性.
  • 发现密度依赖对于准确建模分子间结构来说是不关键的.
  • 一个单一的全球潜力成功模拟了液态点和状态方程.

结论:

  • 这项研究为CG模型中有效对潜力的密度依赖提供了基本的见解.

更多相关视频

Optimization of Synthetic Proteins: Identification of Interpositional Dependencies Indicating Structurally and/or Functionally Linked Residues
07:08

Optimization of Synthetic Proteins: Identification of Interpositional Dependencies Indicating Structurally and/or Functionally Linked Residues

Published on: July 14, 2015

7.3K
Author Spotlight: Evaluation of Protein-Condensate Dynamics in Live Human Cells
06:48

Author Spotlight: Evaluation of Protein-Condensate Dynamics in Live Human Cells

Published on: January 5, 2024

3.6K

相关实验视频

Last Updated: Jul 5, 2025

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
06:50

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions

Published on: January 26, 2024

1.8K
Optimization of Synthetic Proteins: Identification of Interpositional Dependencies Indicating Structurally and/or Functionally Linked Residues
07:08

Optimization of Synthetic Proteins: Identification of Interpositional Dependencies Indicating Structurally and/or Functionally Linked Residues

Published on: July 14, 2015

7.3K
Author Spotlight: Evaluation of Protein-Condensate Dynamics in Live Human Cells
06:48

Author Spotlight: Evaluation of Protein-Condensate Dynamics in Live Human Cells

Published on: January 5, 2024

3.6K
  • 开发的全球潜力为使用预测CG模型高效建模工业溶剂提供了重大进步.