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相关概念视频

Inductively Coupled Plasma Atomic Emission Spectroscopy: Principle01:19

Inductively Coupled Plasma Atomic Emission Spectroscopy: Principle

598
Inductively coupled plasma (ICP) is the most widely used plasma source in atomic emission spectroscopy (AES), also known as Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). The ICP source, or torch, consists of three concentric quartz tubes with argon gas flowing through them. A spark from a Tesla coil initiates the ionization of argon, generating a high-temperature plasma.
The ions and electrons produced interact with the fluctuating magnetic field created by a water-cooled...
598
Atomic Emission Spectroscopy: Interference01:30

Atomic Emission Spectroscopy: Interference

182
In atomic emission spectroscopy (AES), high-temperature atomizers excite a broad range of elements and molecules that generate complex emissions from sources such as oxides, hydroxides, and flame combustion products in the flame or plasma. Several strategies can be employed to minimize spectral interferences caused by overlapping emission lines or bands. These include increasing instrument resolution, choosing alternative emission lines, optimally placing the detector in low-background regions,...
182
Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

762
Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
762
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.0K
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...
1.0K
Mass Analyzers: Overview01:13

Mass Analyzers: Overview

661
The mass analyzer is a crucial component of the mass spectrometer. In the ionization chamber, the vaporized sample is bombarded with a high-energy electron beam to generate a radical cation and further fragment into neutral molecules, radicals, and cations. A series of negatively charged accelerator plates accelerate the cations into the mass analyzer. The mass analyzer separates ions according to their mass-to-charge (m/z) ratios and then directs them to the detector. The common types of mass...
661
Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences01:20

Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences

451
Inductively coupled plasma–mass spectrometry (ICP–MS) is a highly selective and sensitive technique for accurate elemental analysis. Though the analysis of ICP–MS mass spectra is comparatively straightforward, it is affected by spectroscopic and non-spectroscopic interferences. Spectroscopic interferences arise when the plasma contains ionic species with an m/z value the same as the analyte ion. Spectroscopic interference can be categorized as isobaric, polyatomic ions, and...
451

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相关实验视频

Updated: Jun 27, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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炼金术增强采样与优化的相位空间重叠

Shi Zhang1, Timothy J Giese1, Tai-Sung Lee1

  • 1Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, United States.

Journal of chemical theory and computation
|April 26, 2024
PubMed
概括

化学增强采样 (ACES) 方法通过更快地采样芳香环形状来改善自由能量模拟. 这种新方法利用优化的相位重叠,提高了药物发现的模拟效率.

科学领域:

  • 计算化学是一种计算化学.
  • 分子动力学模拟的模拟.
  • 免费能源的计算方法

背景情况:

  • 化学增强采样 (ACES) 促进了自由能源模拟中的重要性采样.
  • 汉密尔顿复制交换与双重拓和顺序软核潜力是ACES的关键组成部分.
  • 在优化中的芳香环功能化,由于缓慢的环翻转事件,引发了采样挑战.

研究的目的:

  • 为了证明ACES方法的实用性,以克服分子模拟中的 conformational 采样问题.
  • 调查复制品交换和软核选择对环形状分布趋同的影响.
  • 检查阶段空间重叠 (PSO) 和哈密尔顿复制品交换接受率对自由能量准确性的影响.

主要方法:

  • 使用ACES方法与双重拓框架来建模syn和anti环形状.
  • 采用哈密尔顿复制品交换,在各州之间进行化学道,绕过高旋转障碍.
  • 引入优化相位重叠兰巴间距方法 (Opt-PSO) 以根据非局部PSO分析选择兰巴值.

主要成果:

  • ACES有效地通过在状态之间进行化学道化来采样符合分布.
  • 这项研究表明,ACES能够解决SARS-CoV-2 Mpro 抑制剂中环翻转型样本采样问题的能力.

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Simultaneous Affinity Enrichment of Two Post-Translational Modifications for Quantification and Site Localization
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Simultaneous Affinity Enrichment of Two Post-Translational Modifications for Quantification and Site Localization

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Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
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Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

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Last Updated: Jun 27, 2025

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Simultaneous Affinity Enrichment of Two Post-Translational Modifications for Quantification and Site Localization
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Simultaneous Affinity Enrichment of Two Post-Translational Modifications for Quantification and Site Localization

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Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
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Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

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  • 该Opt-PSO方法优化了lambda间距,改善了相位重叠和哈密尔顿复制品交换接受率.
  • 改进的交易统计数据提高了ACES方法的整体效率.
  • 结论:

    • 与Opt-PSO相结合的ACES方法提供了一种高效的方法,用于自由能模拟中的 conformational 采样.
    • 这种方法对于涉及缓慢构造变化的挑战性系统特别有用,例如芳香环翻转.
    • 现在FE-ToolKit软件包包括了ACES方法,使研究人员可以自由使用它.