Singharoy, A., Maffeo, C., Delgado-Magnero, K.H. et al. (20 more authors) (2019) Atoms to phenotypes: Molecular design principles of cellular energy metabolism. Cell, 179 (5). 1098-1111.e23. ISSN 0092-8674
Abstract
We report a 100-million atom-scale model of an entire cell organelle, a photosynthetic chromatophore vesicle from a purple bacterium, that reveals the cascade of energy conversion steps culminating in the generation of ATP from sunlight. Molecular dynamics simulations of this vesicle elucidate how the integral membrane complexes influence local curvature to tune photoexcitation of pigments. Brownian dynamics of small molecules within the chromatophore probe the mechanisms of directional charge transport under various pH and salinity conditions. Reproducing phenotypic properties from atomistic details, a kinetic model evinces that low-light adaptations of the bacterium emerge as a spontaneous outcome of optimizing the balance between the chromatophore’s structural integrity and robust energy conversion. Parallels are drawn with the more universal mitochondrial bioenergetic machinery, from whence molecular-scale insights into the mechanism of cellular aging are inferred. Together, our integrative method and spectroscopic experiments pave the way to first-principles modeling of whole living cells.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © Elsevier Inc. This is an author produced version of a paper subsequently published in Cell. Uploaded in accordance with the publisher's self-archiving policy. Article available under the terms of the CC-BY-NC-ND licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
Keywords: | molecular dynamics simulation; MD; bioenergetics; chromatophore; photosynthesis; mitochondria; integrative model; biological membranes; charge transport; optical spectroscopy |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > School of Biosciences (Sheffield) > Department of Molecular Biology and Biotechnology (Sheffield) |
Funding Information: | Funder Grant number BIOTECHNOLOGY AND BIOLOGICAL SCIENCES RESEARCH COUNCIL BB/M000265/1 US DEPARTMENT OF ENERGY DE-SC0001035 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 07 Feb 2020 13:25 |
Last Modified: | 14 Nov 2020 01:39 |
Status: | Published |
Publisher: | Elsevier BV |
Refereed: | Yes |
Identification Number: | 10.1016/j.cell.2019.10.021 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:156681 |
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Filename: Chromatophore-manuscript-final-03-24-19.pdf
Licence: CC-BY-NC-ND 4.0