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相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Electron Orbital Model01:18

Electron Orbital Model

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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
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相关实验视频

Updated: Jul 24, 2025

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
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Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

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从原子模型到溶液散射数据,拟合高分辨率的电子密度图.

Sarah R Chamberlain1, Stephen Moore1, Thomas D Grant1

  • 1Department of Structural Biology, Jacobs School of Medicine and Biomedical Sciences, SUNY University at Buffalo, Buffalo, NY, USA.

bioRxiv : the preprint server for biology
|July 3, 2023
PubMed
概括
此摘要是机器生成的。

这项研究引入了一种新方法,可以从原子模型中准确预测小和广角X射线散射 (SWAXS) 配置文件. 该方法通过提高准确性和减少计算时间来增强溶液中的生物大分子的结构分析.

科学领域:

  • 结构生物学是结构生物学.
  • 生物物理技术 生物物理技术

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Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
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Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

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Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling
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Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

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相关实验视频

Last Updated: Jul 24, 2025

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
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Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

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Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
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Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

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Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling
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  • 计算建模计算建模
  • 背景情况:

    • 像小和广角X射线散射 (SWAXS) 这样的溶液散射技术对于研究生物大分子至关重要.
    • 从原子模型中准确预测SWAXS配置文件对于结构确定和验证至关重要.
    • 现有的方法通常需要自由拟合参数,可能导致不准确和过度拟合.

    结论:

    • 开发的算法denss.pdb2mrc.py,从原子模型提供非常准确的SWAXS配置预测.
    • 这一进步改善了原子模型与实验SWAXS数据的比较.
    • 该方法为使用SWAXS数据的更准确的建模算法铺平了道路,同时最大限度地降低了过拟合风险.