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整个细胞的分子动力学模拟。

Molecular dynamics simulation of an entire cell.

作者信息

Stevens Jan A, Grünewald Fabian, van Tilburg P A Marco, König Melanie, Gilbert Benjamin R, Brier Troy A, Thornburg Zane R, Luthey-Schulten Zaida, Marrink Siewert J

机构信息

Molecular Dynamics Group, Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Groningen, Netherlands.

Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Champaign, IL, United States.

出版信息

Front Chem. 2023 Jan 18;11:1106495. doi: 10.3389/fchem.2023.1106495. eCollection 2023.

Abstract

The ultimate microscope, directed at a cell, would reveal the dynamics of all the cell's components with atomic resolution. In contrast to their real-world counterparts, computational microscopes are currently on the brink of meeting this challenge. In this perspective, we show how an integrative approach can be employed to model an entire cell, the minimal cell, JCVI-syn3A, at full complexity. This step opens the way to interrogate the cell's spatio-temporal evolution with molecular dynamics simulations, an approach that can be extended to other cell types in the near future.

摘要

终极显微镜若对准一个细胞,将能以原子分辨率揭示该细胞所有成分的动态变化。与现实世界中的显微镜不同,计算显微镜目前正处于迎接这一挑战的边缘。从这个角度来看,我们展示了如何采用一种综合方法,对完整复杂性的最小细胞——JCVI-syn3A进行全细胞建模。这一步为通过分子动力学模拟探究细胞的时空演化开辟了道路,这种方法在不久的将来可扩展到其他细胞类型。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/98d7/9889929/2aa5989f4ba5/fchem-11-1106495-g001.jpg

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