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相关概念视频

Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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相关实验视频

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Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web
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DDtrek:一个基于PyMOL的3D结构数据系列管理系统.

Evgenii M Osipov1, Sergei V Strelkov1

  • 1Laboratory for Biocrystallography, Department of Pharmaceutical and Pharmacological Sciences, Katholieke Universiteit Leuven, Herestraat 49, Box 822, 3000 Leuven, Belgium.

ACS omega
|June 9, 2025
PubMed
概括

DDtrek是一个新的PyMOL插件,用于对准和评估生物宏分子结构. 它通过可视化连接体和实验密度图来帮助基于结构的药物设计,用于模型可靠性评估.

科学领域:

  • 分子生物学分子生物学
  • 结构生物学 结构生物学
  • 药物设计 药物设计

背景情况:

  • 研究人员经常产生相关的生物宏分子结构的系列.
  • 基于结构的药物设计需要分析蛋白质-配体复合体.

研究的目的:

  • 引入DDtrek,这是一个对结构数据的调整,评估和呈现的系统.
  • 促进对原子模型可靠性和部分失序的评估.

主要方法:

  • DDtrek 是作为 PyMOL 的一个插件实现的.
  • 通过实验密度图 (X射线晶体学,冷电子显微镜) 可视化对齐的连接体结构.

主要成果:

  • DDtrek提供了一个结构数据对齐,评估和呈现的系统.
  • 允许在实验密度图旁边可视化连接体.
  • 提供原子模型可靠性和部分失序的评估.

结论:

  • DDtrek是一个轻量级,用户友好的系统,用于研究团队.
  • 促进基于结构的药物设计和结构数据分析.
  • 在Windows,MacOS和Linux上免费使用.

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