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 and Ionic Solids02:54

Molecular and Ionic Solids

17.1K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.1K
Solubility of Ionic Compounds02:55

Solubility of Ionic Compounds

63.2K
Solubility is the measure of the maximum amount of solute that can be dissolved in a given quantity of solvent at a given temperature and pressure. Solubility is usually measured in molarity (M) or moles per liter (mol/L). A compound is termed soluble if it dissolves in water.
63.2K
Intermolecular Forces03:13

Intermolecular Forces

58.4K
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...
58.4K
Entropy and Solvation02:05

Entropy and Solvation

7.1K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
7.1K
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

33.7K
The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
33.7K
Energetics of Solution Formation02:35

Energetics of Solution Formation

6.7K
The formation of a solution is an example of a spontaneous process, which is a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Formation of the solution requires the solute–solute and solvent–solvent...
6.7K

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

Interplay of structure and dynamics in solid polymer electrolytes: a molecular dynamics study of LiPF<sub>6</sub>/polypropylene carbonate.

Physical chemistry chemical physics : PCCP·2026
Same author

Generalization of long-range machine learning potentials in complex chemical spaces.

Digital discovery·2026
Same author

Morphology-Aware Peptide Discovery via Masked Conditional Generative Modeling.

ACS nano·2026
Same author

Open-boundary molecular dynamics of red blood cell suspensions.

The Journal of chemical physics·2026
Same author

Mapping Still Matters: Coarse-Graining with Machine Learning Potentials.

Journal of chemical information and modeling·2026
Same author

Achieving all-atom molecular dynamics accuracy from the Poisson-Boltzmann method through machine learning.

The Journal of chemical physics·2026

相关实验视频

Updated: Jul 8, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.5K

开发一个隐式的解法机器学习模型,用于对离子介质的分子模拟.

Amaury Coste1, Ema Slejko1,2, Julija Zavadlav3

  • 1Laboratory for Molecular Modeling, National Institute of Chemistry, Ljubljana SI-1001, Slovenia.

Journal of chemical theory and computation
|December 20, 2023
PubMed
概括

我们开发了一种深度隐性溶解模型,用于精确高效的化溶液分子动力学模拟,这对于理解生理环境中的生物分子行为至关重要.

更多相关视频

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.3K
Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

9.0K

相关实验视频

Last Updated: Jul 8, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.5K
Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.3K
Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

9.0K

科学领域:

  • 生物物理学的生物物理.
  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学

背景情况:

  • 对于生物分子的分子动力学 (MD) 模拟,精确的水性离子溶液建模是必不可少的.
  • 当前的模型面临着对大规模模拟的精度和计算效率之间的权衡.

研究的目的:

  • 为化溶液提出一个新的深隐式溶解模型.
  • 在模拟用于MD模拟的离子环境中实现高精度和计算效率.

主要方法:

  • 利用神经网络的潜力来捕捉多体效应.
  • 使用隐式水处理来降低计算成本.
  • 对纯离子溶液和DNA相关环境的全原子MD模拟进行了模型验证.

主要成果:

  • 该模型准确地捕捉了化溶液在各种度 (生理到2M) 的结构性质.
  • 证明了离子相互作用在DNA分子附近和远处的有效建模.
  • 在模型的预测和全原子MD结果之间取得了良好的一致性.

结论:

  • 深暗溶解模型为模拟离子介质提供了一种高效准确的方法.
  • 这种方法提高了在生物学上相关的水性环境中研究生物分子系统的能力.
  • 介绍了用于电脑建模离子溶液的可通用方法.