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

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

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.

Cryo-electron Microscopy

Cryo-electron Microscopy

Conventional electron microscopy (EM) involves dehydration, fixation, and staining of biological samples, which distorts the native state of biological molecules and results in several artifacts. Also, the high-energy electron beam damages the sample and makes it difficult to obtain high-resolution images. These issues can be addressed using cryo-EM, which uses frozen samples and gentler electron beams. The technique was developed by Jacques Dubochet, Joachim Frank, and Richard Henderson, for...

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Updated: Jun 3, 2026

Determination of Molecular Structures of HIV Envelope Glycoproteins using Cryo-Electron Tomography and Automated Sub-tomogram Averaging

Determination of Molecular Structures of HIV Envelope Glycoproteins using Cryo-Electron Tomography and Automated Sub-tomogram Averaging

Published on: December 1, 2011

开幕式的Flatiron研究所的冷-电磁合规异质性挑战.

Miro A Astore^1,2, Geoffrey Woollard^1,2,3, David Silva-Sánchez^2,4

¹Center for Computational Biology, Flatiron Institute, 162 5th Ave., New York, 10010, NY, USA.

bioRxiv : the preprint server for biology

|November 24, 2025

概括

一个社区挑战评估了分析冷电子显微镜 (cryo-EM) 数据中的分子异质性的方法. 开发了新的验证指标,以评估这些结构生物学先进的计算工具的准确性.

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Single-Particle Cryo-EM Data Collection with Stage Tilt using Leginon

Single-Particle Cryo-EM Data Collection with Stage Tilt using Leginon

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Cryo-Electron Microscopy Screening Automation Across Multiple Grids Using Smart Leginon

Cryo-Electron Microscopy Screening Automation Across Multiple Grids Using Smart Leginon

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Last Updated: Jun 3, 2026

Determination of Molecular Structures of HIV Envelope Glycoproteins using Cryo-Electron Tomography and Automated Sub-tomogram Averaging

Determination of Molecular Structures of HIV Envelope Glycoproteins using Cryo-Electron Tomography and Automated Sub-tomogram Averaging

Published on: December 1, 2011

Single-Particle Cryo-EM Data Collection with Stage Tilt using Leginon

Single-Particle Cryo-EM Data Collection with Stage Tilt using Leginon

Published on: July 1, 2022

Cryo-Electron Microscopy Screening Automation Across Multiple Grids Using Smart Leginon

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科学领域:

结构生物学结构生物学
生物物理学的生物物理.
计算生物学计算生物学

背景情况:

单粒子冷电子显微镜 (cryo-EM) 是一种强大的技术,用于在原子分辨率下确定宏分子结构.
然而,分析分子异质性,即样本包含多个构造状态,仍然是一个重大挑战.
处理冷EM数据异质性的现有方法需要系统验证.

研究的目的:

建立一个系统的验证框架,用于处理冷EM分子异质性的计算方法.
用实验和模拟的冷EM数据集评估当前异质性分析方法的性能.
促进社区参与开发和验证新的冷EM异质性分析工具.

主要方法:

组织了一个社区挑战,使用两组表现出形态异质性的甲状腺蛋白数据集:一种实验性,一种模拟性.
参与者提交了异质集团的重建和人口估计.
开发并应用了新的验证指标,以评估提交的方法与基础真相 (模拟数据) 的准确性,并探索无基础真相指标 (实验数据).

主要成果:

收到来自世界各地的研究人员的41份提交,代表了大多数异质性方法的开发者.
提交的内容质量确定了与彼此一致的分子运动,以及基本真相.
定量评估揭示了比较方法的挑战,导致了新型验证指标的开发.
开发的指标允许评估体积质量,分子运动重建和形状分布精度.

结论:

这个挑战成功地将冷EM社区聚集在一起,以解决分子异质性问题.
开发的验证指标为严格评估异质性分析方法提供了一条途径.
这项工作通过提供改善复杂分子系统的冷电磁分析的工具和见解来推动该领域的进步.