MDFF_NM:改进的分子动力学灵活适应在冷-EM密度图与多重复制的基于正常模式的搜索

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Updated: Jun 23, 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

Published on: July 19, 2024

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Zakaria L Dahmani1,2, Ana Ligia Scott3,4, Catherine Vénien-Bryan2

  • 1School of Medicine, Department of Computational and Systems Biology, University of Pittsburgh, 800 Murdoch I Bldg, 3420 Forbes Avenue, Pittsburgh, Pennsylvania 15260, United States.

Journal of chemical information and modeling
|June 22, 2024
PubMed
概括

我们开发了MDFF_NM,这是一个结合正常模式分析 (NMA) 和基于模拟的灵活拟合的新算法. 这种方法加快了对冷电磁图的结构细化,并揭示了多样化的形状组合.

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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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