Atoms to phenotypes: Molecular design principles of cellular energy metabolism. 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. Cell, 2019.

Recent publications

The Binding of Palonosetron and Other Antiemetic Drugs to the Serotonin 5-HT3 Receptor
Eleftherios Zarkadas; Hong Zhang; Wensheng Cai; Gregory Effantin; Jonathan Perot; Jacques Neyton; Christophe Chipot; Guy Schoehn; Francois Dehez; Hugues Nury;
Structure (2020) 28: 1131-1140
Annexin-V stabilizes membrane defects by inducing lipid phase transition
Yi-Chih Lin; Christophe Chipot; Simon Scheuring;
Nature Communications (2020) 11:230
Scalable molecular dynamics on CPU and GPU architectures with NAMD
James C. Phillips; David J. Hardy; Julio D. C. Maia; John E. Stone; Joao V. Ribeiro; Rafael C. Bernardi; Ronak Buch; Giacomo Fiorin; Jerome Henin; Wei Jiang; Ryan McGreevy; Marcelo C. R. Melo; Brian K. Radak; Robert D. Skeel; Abhishek Singharoy; Yi Wang; Benoit Roux; Aleksei Aksimentiev; Zaida Luthey-Schulten; Laxmikant V. Kale; Klaus Schulten; Christophe Chipot; Emad Tajkhorshid;
The Journal of Chemical Physics (2020) 153 (4): 044130


- Renewal of the Laboratoire International Associé CNRS-University of Illinois at Urbana-Champaign on November 2016
- An update of ParseFEP is available in the latest version of VMD.
- 新的分子动力学讲义 (Dissemination).


Laboratoire International Associé
Unité mixte de recherche n°7019
Université de Lorraine, B.P. 70239
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