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

Force Classification01:22

Force Classification

1.2K
Forces play a crucial role in the study of physics and engineering. They are essential in describing the motion, behavior, and equilibrium of objects in the physical world. Forces can be classified based on their origin, type, and direction of action.
Contact and non-contact forces are two of the most widely used categories of forces. As the name suggests, contact forces require physical contact between two objects to act upon each other. Examples of contact forces include frictional,...
1.2K
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

56
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
56
Three-Dimensional Force System01:30

Three-Dimensional Force System

2.0K
In mechanical engineering, a three-dimensional force system is a system of forces acting in three dimensions, with forces applied along the x, y, and z coordinate axes. The three-dimensional force system is an important concept in mechanical engineering, as it allows engineers to understand and analyze the behavior of objects and structures in three dimensions. By understanding the forces acting on a system, engineers can design more efficient and effective mechanical systems that can withstand...
2.0K
Two-Dimensional Force System01:20

Two-Dimensional Force System

913
A two-dimensional system in mechanical engineering involves the analysis of motion and forces in a plane. A two-dimensional force vector can be resolved into its components as:
913

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

Accurate density functional theory for noncovalent interactions in charged systems.

Science advances·2026
Same author

Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations.

Journal of chemical theory and computation·2026
Same author

aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials.

Journal of chemical information and modeling·2026
Same author

Correction to "Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See".

Journal of the American Chemical Society·2026
Same author

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Journal of chemical information and modeling·2026
Same author

Improving the Stability and Transferability of Effective ADMET Models by Adding Quantum Mechanical Descriptors.

Journal of chemical information and modeling·2026
Same journal

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.

Journal of chemical theory and computation·2026
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jul 9, 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

2.3K

力量场分析软件和工具 (FFAST):在显微镜下评估机器学习力场.

Gregory Fonseca1, Igor Poltavsky1, Alexandre Tkatchenko1

  • 1Department of Physics and Materials Science, University of Luxembourg, Luxembourg City L-1511, Luxembourg.

Journal of chemical theory and computation
|November 27, 2023
PubMed
概括
此摘要是机器生成的。

我们创建了FFAST,这是一个分析机器学习力场 (MLFF) 的软件工具. 它揭示了超出平均误差的模型限制,有助于准确的分子模拟.

更多相关视频

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
Force Spectroscopy of Single Protein Molecules Using an Atomic Force Microscope
06:45

Force Spectroscopy of Single Protein Molecules Using an Atomic Force Microscope

Published on: February 28, 2019

8.8K

相关实验视频

Last Updated: Jul 9, 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

2.3K
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
Force Spectroscopy of Single Protein Molecules Using an Atomic Force Microscope
06:45

Force Spectroscopy of Single Protein Molecules Using an Atomic Force Microscope

Published on: February 28, 2019

8.8K

科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 机器学习 机器学习

背景情况:

  • 机器学习力场 (MLFF) 对于分子和材料模拟越来越复杂.
  • 评估MLFF的性能需要超越平均错误指标的工具.
  • 理解模型的局限性对于可靠的科学应用至关重要.

研究的目的:

  • 引入FFAST (力场分析软件和工具),这是一个用于详细MLFF性能分析的新软件包.
  • 为在各种数据集上评估MLFF提供一个用户友好的界面.
  • 为了使MLFF适用性和局限性的全面评估.

主要方法:

  • 开发一个具有图形用户界面的跨平台软件包.
  • 实现错误概述,异常值检测和原子投影错误计算.
  • 包括一个3D可视化器,用于识别有问题的分子配置和原子.
  • 将FFAST应用于MACE和NequIP模型中,使用了粉和多可胺酸 (DHA) 数据集.

主要成果:

  • FFAST提供了对MLFF业绩的详细见解,并确定了特定的不准确领域.
  • 分析显示,在稳中,在糖化键附近的碳和氧的预测错误增加.
  • 随着分子折叠,DHA的预测误差增加,特别是对于碳酸组.

结论:

  • FFAST为深入分析和验证MLFF提供了一个强大的解决方案.
  • 使用FFAST进行系统评估对于确保MLFF在分子和材料动态中的可靠应用至关重要.
  • 该软件有助于理解和减轻MLFF对科学发现的限制.