A New Strategy for Atomic Flexible Fitting in Cryo-EM Maps by Molecular Dynamics with Excited Normal Modes (MDeNM-EMfit).,Journal of Chemical Information and Modeling

当前位置： X-MOL 学术 › J. Chem. Inf. Model. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

A New Strategy for Atomic Flexible Fitting in Cryo-EM Maps by Molecular Dynamics with Excited Normal Modes (MDeNM-EMfit).
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2020-01-16 , DOI: 10.1021/acs.jcim.9b01148
Mauricio G S Costa _{1,

2,

3} , Charline Fagnen _{2,

3} , Catherine Vénien-Bryan ₂ , David Perahia ₃

Affiliation

Previous studies demonstrated the efficiency of the Molecular Dynamics with excited Normal Modes (MDeNM) method on the characterization of large structural changes at a low computational cost. We present here MDeNM-EMfit, an extension of the original method designed to the flexible fit of structures into cryo-EM maps. Here, instead of a uniform exploration of the collective motions described by normal modes, sampling is directed toward conformations with increased correlations with the experimental map. Future perspectives to improve the accuracy of fitting and speed of calculations are discussed in light of the results.

中文翻译：

通过分子动力学和激发态模态（MDeNM-EMfit）在Cryo-EM图中进行原子灵活拟合的新策略。

先前的研究证明了以激发正态模式（MDeNM）方法进行的分子动力学方法在表征大型结构变化的过程中具有较低的计算成本。我们在这里介绍了MDeNM-EMfit，它是原始方法的扩展，旨在将结构灵活地拟合到cryo-EM映射中。在这里，不是统一探索正常模式所描述的集体运动，而是将采样指向与实验图具有更高相关性的构象。根据结果，讨论了提高拟合精度和计算速度的未来观点。

更新日期：2020-01-16

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11