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相关概念视频

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
Sampling Methods: Overview01:06

Sampling Methods: Overview

540
A sample refers to a smaller subset representative of a larger population. In analytical chemistry, studying or analyzing an entire population is often impractical or impossible. Therefore, samples are used to draw inferences and generalize the whole population. The sampling method selects individuals or items from a population to create a sample. Standard sampling methods include random, judgemental, systematic, stratified, and cluster sampling. 
In analytical chemistry, the choice of...
540
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 Cyclohexane02:11

Conformations of Cyclohexane

13.2K
Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
13.2K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.1K

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Spatial Separation of Molecular Conformers and Clusters
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多元宇宙:使用增强的采样方法生成分子调整器.

Mauricio Bedoya1,2, Francisco Adasme-Carreño1,2, Paula Andrea Peña-Martínez3

  • 1Centro de Investigación de Estudios Avanzados del Maule (CIEAM), Vicerrectoría de Investigación y Postgrado, Universidad Católica del Maule, Talca 3480112, Chile.

Journal of chemical information and modeling
|May 27, 2025
PubMed
概括

使用增强采样分子动力学 (MD) 模拟的新协议Multiverse准确预测小分子构造. 这种方法在探索构造性景观方面表现出色,特别是对于像宏循环这样的灵活分子,有助于药物发现.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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科学领域:

  • 计算化学是一种计算化学.
  • 分子建模分子建模
  • 药物发现 药物发现

背景情况:

  • 精确预测小分子构造对药物发现至关重要,特别是当蛋白质-连接体相互作用未知时.
  • 现有的计算工具在有效地探索广的结构空间时面临着挑战.

研究的目的:

  • 介绍Moltiverse,这是一个用于使用增强采样分子动力学 (MD) 模拟的适应器生成的新型协议.
  • 评估Moltiverse的准确性和效率与已建立的小分子和宏观循环软件相比.

主要方法:

  • 使用扩展的自适应偏向力 (eABF) 算法与元动力学相结合.
  • 使用单个集体变量 (旋转半径,RDGYR) 引导模拟.
  • 与RDKit,CONFORGE,Balloon,iCon和Conformator使用Platinum Diverse和Prime数据集进行了基准测试.

主要成果:

  • 与现有方法相比,Multiverse在某些情况下表现出可比的准确性和更高的质量.
  • 对于具有高形状灵活性的宏循环,实现了最高的精度.
  • 基于物理学的方法有效地处理各种分子复杂性.

结论:

  • 多元宇宙是计算药物发现的宝贵工具,提供精确的分子灵活性表示.
  • 该协议对于具有挑战性的,灵活的系统,如宏观循环,特别有效.
  • 结果为改进符合性生成算法提供了洞察力.