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

Three-Dimensional Force System:Problem Solving01:30

Three-Dimensional Force System:Problem Solving

666
A three-dimensional force system refers to a scenario in which three forces act simultaneously in three different directions. This type of problem is commonly encountered in physics and engineering, where it is necessary to calculate the resultant force on the system, which can then be used to predict or analyze the behavior of the object or structure under consideration.
To solve a three-dimensional force system, first resolve each force into its respective scalar components. Do this using...
666
Two-Dimensional Force System: Problem Solving01:29

Two-Dimensional Force System: Problem Solving

571
Solving problems related to two-dimensional force systems is an essential aspect of mechanics and engineering. By applying the principles of vector analysis and force equilibrium, one can determine the effect of multiple forces acting on an object in a two-dimensional space.
The first step to solving a two-dimensional force system problem is to draw a free-body diagram of the object under consideration. This diagram helps identify all the external forces acting on the object, including their...
571
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 Forces03:13

Intermolecular Forces

58.3K
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...
58.3K
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

33.6K
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,...
33.6K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.5K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
1.5K

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

G550R Mutation of Histidine Kinase LtOs1 Confers High Fludioxonil Resistance in <i>Lasiodiplodia theobromae</i> from Avocado.

Journal of agricultural and food chemistry·2026
Same author

Molecular and biochemical characterization of field boscalid-resistant isolates of <i>Alternaria alternata</i> from broccoli and peanut.

Plant disease·2026
Same author

State-based prognostics with similarity enhancement for CT X-ray tubes using operational logs.

Biomedizinische Technik. Biomedical engineering·2026
Same author

Coral-inspired immunoreprogramming scaffold reverses the "immune-freeze" microenvironment to promote bone regeneration in steroid-induced osteonecrosis of the femoral head.

Bone research·2026
Same author

The Expression of ABC and MFS Transporter Genes, Not Mutations at <i>ScCyp51</i>, Is Associated with Difenoconazole Resistance in <i>Stagonosporopsis Cucurbitacearum</i> from Melon Fields.

Journal of agricultural and food chemistry·2026
Same author

Tranexamic acid in local infiltration analgesia cocktail for pain and swelling after total knee arthroplasty: a randomized controlled trial.

Arthroplasty (London, England)·2026

相关实验视频

Updated: Jul 1, 2025

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

2.2K

通过深度学习方法在分子动力学模拟中计算溶解力.

Jun Liao1, Mincong Wu1, Junyong Gao1

  • 1Biomolecular Physics and Modeling Group, School of Physics, Huazhong University of Science and Technology, Wuhan, Hubei, China.

Biophysical journal
|March 6, 2024
PubMed
概括

我们开发了一个深度神经网络,以加速溶剂中的生物分子的静电计算,预测溶解的自由能量和力. 这种方法显著加快了分子动力学模拟,并提高了复杂系统的采样.

科学领域:

  • 计算化学是一种计算化学.
  • 生物物理学的生物物理.
  • 机器学习 机器学习

背景情况:

  • 静电计算对于理解溶液中的生物分子热力学和动力学至关重要.
  • 传统的Poisson-Boltzmann方程解析器是计算密集且耗时的.
  • 加速这些计算对于大规模分子模拟至关重要.

研究的目的:

  • 开发一个深度神经网络 (DNN) 来预测原子溶解的自由能量和力量.
  • 为了加速分子模拟中的静电计算.
  • 为了使长分子动力学轨迹的有效分析.

主要方法:

  • 通过使用内部分子坐标作为输入来训练DNN.
  • 来自Poisson-Boltzmann方程的溶解自由能量和转换的原子力作为训练标签.
  • GPU 加速用于训练和预测.
  • 该DNN被整合到分子动力学模拟中,并进行了增强的采样.

主要成果:

  • DNN准确地预测了原子的分解溶解自由能量和力量.
  • 该方法对于具有足够训练数据的小分子具有合理的准确性.
  • GPU 加速显著加快了预测过程.

更多相关视频

Measuring the Interaction Force Between a Droplet and a Super-hydrophobic Substrate by the Optical Lever Method
07:18

Measuring the Interaction Force Between a Droplet and a Super-hydrophobic Substrate by the Optical Lever Method

Published on: June 14, 2019

6.7K
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

12.8K

相关实验视频

Last Updated: Jul 1, 2025

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

2.2K
Measuring the Interaction Force Between a Droplet and a Super-hydrophobic Substrate by the Optical Lever Method
07:18

Measuring the Interaction Force Between a Droplet and a Super-hydrophobic Substrate by the Optical Lever Method

Published on: June 14, 2019

6.7K
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

12.8K
  • 来自DNN加速模拟的自由能量景观与来自明确溶剂模拟的景观非常相匹配.
  • 结论:

    • 开发的DNN为传统的Poisson-Boltzmann解决方案提供了一个计算效率高的替代方案.
    • 这种方法非常适合处理广泛的分子动力学模拟数据.
    • 该方法提高了分子模拟中先进的采样技术的可行性.