AUTHOR=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. TITLE=Molecular dynamics simulation of an entire cell JOURNAL=Frontiers in Chemistry VOLUME=11 YEAR=2023 URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2023.1106495 DOI=10.3389/fchem.2023.1106495 ISSN=2296-2646 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.