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相关概念视频

Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

8.0K
Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
8.0K
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

3.3K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.3K
Absolute Motion Analysis- General Plane Motion01:24

Absolute Motion Analysis- General Plane Motion

272
Visualize a drone, with its propellers spinning rapidly, hovering mid-air. The fascinating movements and operations of this drone can be comprehended by applying the principle of general plane motion.
As the drone's propellers rotate, an upward force is generated that counteracts the force of gravity, enabling the drone to lift off from the ground. This initial movement of the drone is along a straight path, representing a form of translational motion. In this phase, every point on the...
272
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

2.2K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
2.2K

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A novel probe of photochemical reaction mechanisms of sulfine from vertical and adiabatic excitations: Nonadiabatic molecular dynamics simulation.

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相关实验视频

Updated: Sep 11, 2025

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

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全球轨迹表面跳跃分子动力学模拟的分析切换算法

Chaoyuan Zhu1,2

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 360015, China.

Journal of chemical theory and computation
|August 16, 2025
PubMed
概括

这项研究比较了兰道-泽纳和朱-纳卡穆拉切换概率来模拟非adiabatic动态. 这两种方法都精确地模拟了使用飞行轨迹表面跳跃分子动态的亚博烯光异构化.

科学领域:

  • 计算化学计算化学
  • 化学物理 化学物理
  • 分子动力学分子动力学

背景情况:

  • 在复杂的光化学系统中模拟非相应的动力学需要准确的方法来模拟非相应的切换概率.
  • 基于经典轨迹的分子动力学方法是合适的,但需要量子力学公式来切换概率.

研究的目的:

  • 在不同的量子/经典近似下分析地解决兰道-泽纳和朱-纳卡穆拉切换概率.
  • 为了比较全球切换和最少切换算法在飞行轨迹表面跳跃的分子动力学模拟.

主要方法:

  • 开发了兰道-泽纳 (T̂N = 0) 和朱-纳卡穆拉 (T̂N ≠ 0) 切换概率的分析解决方案.
  • 采用飞行轨迹的表面跳跃分子动力学模拟.
  • 研究了 cis-to-trans 和 trans-to-cis 亚索烯光异构化.

主要成果:

  • 兰道-泽纳和朱-纳卡穆拉概率都是两个状态线性曲线交叉模型的各自T̂N假设下的精确解决方案.
  • 全球切换和最少切换算法在模拟中显示出很好的一致性.
  • 量子产量,寿命和人口衰减分布等关键参数都被这两种算法复制得很好.

结论:

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  • 该研究验证了在非adiabatic动态中切换概率的分析解决方案.
  • 使用全局或最少切换算法进行的飞行轨迹表面跳跃分子动力学,对于模拟复杂的光化学过程,如阿佐光异构化,是有效的.