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Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.5K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
1.5K
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

924
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
924
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.2K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.2K
Conservation of Protein Domains Over Different Proteins02:26

Conservation of Protein Domains Over Different Proteins

11.5K
Protein domains are small structurally independent units that are part of a single amino acid chain.  Although these domains are often structurally independent, they may rely on synergistic effects to perform their functions as part of a larger protein. Protein domains may be conserved within the same organism, as well as across different organisms.
A limited set of protein domains often duplicate and recombine during evolution. These domains can be organized in different combinations to...
11.5K
Conformations of Ethane and Propane02:18

Conformations of Ethane and Propane

14.8K
In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered...
14.8K
Conformations of Butane02:20

Conformations of Butane

15.1K
Unlike ethane and propane that have only two major conformations, butane has more than two conformers. The staggered form of butane in which the bulky methyl groups on the two carbons are placed on opposite sides, that is, at a dihedral angle of 180°, is the lowest energy, most stable form — called the anti conformer. This conformation is stabilized due to the absence of steric repulsion between the largely spaced out methyl groups. The other two staggered conformations are...
15.1K

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相关实验视频

Updated: Sep 19, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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基于物理的贝叶斯优化对合规集群增量进行了优化.

Ivan A Bespalov1,2, Nikolai V Krivoshchapov1, Alexey A Lisov1

  • 1N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect 29, 119991 Moscow, Russian Federation.

Journal of chemical information and modeling
|June 5, 2025
PubMed
概括
此摘要是机器生成的。

这项研究引入了一种新的贝叶斯优化方法,用于在计算化学中找到缺失的分子构造. 该算法通过提高符合性多样性和效率来增强分子灵活性分析.

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Optimization of Synthetic Proteins: Identification of Interpositional Dependencies Indicating Structurally and/or Functionally Linked Residues
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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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Optimization of Synthetic Proteins: Identification of Interpositional Dependencies Indicating Structurally and/or Functionally Linked Residues
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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

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科学领域:

  • 计算化学的计算化学
  • 分子建模分子建模
  • 药物发现 药物发现 药物发现

背景情况:

  • 在计算化学中,分子灵活性对于反应建模和分子对接等应用至关重要.
  • 目前的构造性搜索方法缺乏对错过重要的分子构造的保证.
  • 识别错过的对象对准确的计算化学分析至关重要.

研究的目的:

  • 开发一种新的算法,用于构造组合增强,特别是定位缺失的构造器.
  • 提高分子形状组合的准确性和完整性.
  • 解决现有方法的局限性,以保证全面的 conformational 采样.

主要方法:

  • 实现一个贝叶斯优化算法用于结构搜索.
  • 利用基于物理,扭力潜力的核心函数.
  • 引入一项新的采集功能,旨在通过潜在能源表面勘探来增强符合性多样性.

主要成果:

  • 开发的贝叶斯优化算法有效地识别了现有集合中缺失的符合性.
  • 该方法在定位新形状方面表现出高效率.
  • 这种方法成功地增加了分子组合中的符合性多样性.

结论:

  • 拟议的贝叶斯优化算法为构造集成增强提供了一个有效的解决方案.
  • 这种方法提高了计算化学研究的可靠性,通过确保更全面的构造性采样.
  • 该算法对药物发现和分子建模中的应用具有前景,其中分子灵活性是关键.