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相关概念视频

Molecular Kinetic Energy01:21

Molecular Kinetic Energy

5.9K
The word "gas" comes from the Flemish word meaning "chaos," first used to describe vapors by the chemist J. B. van Helmont. Consider a container filled with gas, with a continuous and random motion of molecules. During collisions, the velocity component parallel to the wall is unchanged, and the component perpendicular to the wall reverses direction but does not change in magnitude. If the molecule’s velocity changes in the x-direction, then its momentum is changed.
5.9K
Protein Dynamics in Living Cells01:19

Protein Dynamics in Living Cells

2.8K
Different fluorescence-based techniques are used to study the protein dynamics in living cells. These techniques include FRAP, FRET, and PET.
Fluorescent recovery after photobleaching (FRAP) is a fluorescent-protein-based detection technique used to quantify protein movement rates within the cell. This method exposes a small portion of the cell to an intense laser beam. The laser beam causes permanent photobleaching of the fluorophore-tagged proteins in the exposed region. As the bleached...
2.8K

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相关实验视频

Updated: Mar 15, 2026

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

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通过动力加速分子动力学在域/图案层面进行增强采样.

Haixin Wei1

  • 1Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093-0021, United States.

Journal of chemical information and modeling
|March 13, 2026
PubMed
概括
此摘要是机器生成的。

本研究介绍了动态加速分子动力学 (KAMD),这是一个结合分子动力学和布朗动力学的新方法. 对于大型形状变化和解绑事件,KAMD提高了模拟效率.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web
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相关实验视频

Last Updated: Mar 15, 2026

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

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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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.
  • 分子建模分子建模

背景情况:

  • 分子动力学 (MD) 模拟是有价值的,但受限于五秒钟时间步骤.
  • 改进的采样方法对于克服MD的时间尺度限制至关重要.

研究的目的:

  • 介绍动力加速分子动力学 (KAMD),一种新的增强采样技术.
  • 提高分子模拟中的采样效率,同时保持平衡性质.

主要方法:

  • 结合了MD的原子级准确性与扩散布朗动力学.
  • 开发了KAMD以加速复杂分子过程的系统动态.

主要成果:

  • 在域/主题层面上,KAMD显著提高了采样效率.
  • 该方法保留了系统的平衡性质.
  • 对于大规模的形状变化和解除约束的事件,已证明有效.

结论:

  • KAMD提供了一种强大的方法来加速分子模拟.
  • 这种方法克服了特定生物过程的MD时间尺度限制.