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

Fast Fourier Transform01:10

Fast Fourier Transform

378
The Fast Fourier Transform (FFT) is a computational algorithm designed to compute the Discrete Fourier Transform (DFT) efficiently. By breaking down the calculations into smaller, manageable sections, the FFT significantly reduces the computational complexity involved. Direct computation of an N-point DFT requires N2 complex multiplications, whereas the FFT algorithm needs only (N/2)log⁡2N multiplications, offering a much faster performance.
The computational efficiency of the FFT becomes...
378
Linear Approximation in Frequency Domain01:26

Linear Approximation in Frequency Domain

110
Linear systems are characterized by two main properties: superposition and homogeneity. Superposition allows the response to multiple inputs to be the sum of the responses to each individual input. Homogeneity ensures that scaling an input by a scalar results in the response being scaled by the same scalar.
In contrast, nonlinear systems do not inherently possess these properties. However, for small deviations around an operating point, a nonlinear system can often be approximated as linear....
110
Convergence of Fourier Series01:21

Convergence of Fourier Series

170
The Fourier series is a powerful mathematical tool for representing periodic signals as an infinite sum of complex exponentials. In practice, this infinite series is truncated to a finite number of terms, yielding a partial sum. This truncation makes the approximation of the signal feasible but introduces certain challenges, particularly near discontinuities, known as the Gibbs phenomenon.
The Gibbs phenomenon refers to the persistent oscillations and overshoots that occur near discontinuities...
170
Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

4.0K
The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
4.0K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.4K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.4K
Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

101
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
101

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 and robust analysis of molecular kinetics with random features.

The Journal of chemical physics·2026
Same author

Data-Driven Characterization and Acceleration of Metastable Dynamics Using Koopman Operators.

Journal of chemical theory and computation·2026
Same author

Data-driven analysis of fine-scale badger movement in the UK.

PLoS computational biology·2025
Same author

Kinetically Consistent Coarse Graining Using Kernel-Based Extended Dynamic Mode Decomposition.

Journal of chemical theory and computation·2025
Same author

AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics.

Journal of chemical theory and computation·2025
Same author

Thermodynamic Interpolation: A Generative Approach to Molecular Thermodynamics and Kinetics.

Journal of chemical theory and computation·2025

相关实验视频

Updated: Jul 19, 2025

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
11:22

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions

Published on: January 30, 2018

10.1K

使用随机里埃特征有效近似分子动力学.

Feliks Nüske1, Stefan Klus2

  • 1Max-Planck-Institute for Dynamics of Complex Technical Systems, Magdeburg, Germany.

The Journal of chemical physics
|August 18, 2023
PubMed
概括

这项研究引入了一种使用随机里埃特征的新方法,以高效地分析慢分子动力学. 它可以为复杂的分子系统准确调整参数和动力估计.

科学领域:

  • 计算化学计算化学
  • 分子动力学分子动力学
  • 统计力学 统计力学

背景情况:

  • 分析分子系统中的缓慢运动过程对于理解分子行为至关重要.
  • 库普曼运算子和对马尔科夫过程的变量方法 (VAMP) 是关键的理论框架.
  • 内核方法提供了强大的动力学估计,但面临着大数据集的计算挑战.

研究的目的:

  • 开发一种计算高效的方法来分析缓慢的分子动力学.
  • 为了克服传统内核方法的超参数灵敏度和计算需求.
  • 为了使分子系统能够准确地进行运动估计和参数调整.

主要方法:

  • 使用随机里埃特征 (RFFs) 使用内核的随机近似.
  • 推导出一个小规模的可解决的大数据大小的双固有值问题.
  • 结合RFF方法与VAMP得分,以有效调整内核参数.

主要成果:

  • 成功推导出一个可计算处理的固有值问题.
  • 通过使用VAMP评分来有效调整内核参数.
  • 获得了对缓慢分子动力学的准确估计,用于比较系统,如甲氨酸和NTL9蛋白.

更多相关视频

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.2K
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 19, 2025

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
11:22

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions

Published on: January 30, 2018

10.1K
Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.2K
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

结论:

  • RFF方法为分析分子动力学提供了可扩展和高效的解决方案.
  • 这种方法显著降低了计算成本,同时保持了准确性.
  • 为分子动力学模拟和动力学分析提供了强大的框架.