ArticlePLoS computational biology2014
Escherichia coli peptidoglycan structure and mechanics as predicted by atomic-scale simulations.
Article in PLoS computational biology, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 48 papers.
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Who cites it
48 citing papers in PubMed.
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- Investigation of the Mechanisms of Transition of Gram-Negative Bacterial Cells into Induced Anabiosis Using Computational Methods of Classical Molecular Dynamics.Microorganisms · 2026Article
- Residue-level determinants of the thermal stability of the extremophilic Ts2631 endolysin.Scientific reports · 2026Article
- MemPrO: A Predictive Tool for Membrane Protein Orientation.Journal of chemical theory and computation · 2026Article
- Interaction of Nanoparticles with Multidrug-Resistant Bacteria.ACS omega · 2025Article
- Antibacterial and antibiofilm activity of nanoparticles inRSC advances · 2025Article
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- Integrative Structure and Function of thebioRxiv : the preprint server for biology · 2025Article
- Stress-mediated growth determinesProceedings of the National Academy of Sciences of the United States of America · 2025Article
- Thicket and Mesh: How the Outer Membrane Can Resist Tension Imposed by the Cell Wall.The journal of physical chemistry. B · 2024Article
- Insights into the molecular mechanism of yellow cuticle coloration by a chitin-binding carotenoprotein in gregarious locusts.Communications biology · 2024Article
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- Molecular Modeling and Simulation of the Mycobacterial Cell Envelope: From Individual Components to Cell Envelope Assemblies.The journal of physical chemistry. B · 2023Review
- Relationship between the Rod complex and peptidoglycan structure in Escherichia coli.MicrobiologyOpen · 2023Article
- Molecular simulation of lignin-related aromatic compound permeation through gram-negative bacterial outer membranes.The Journal of biological chemistry · 2022Article
- Cavitation bubble interaction with compliant structures on a microscale: A contribution to the understanding of bacterial cell lysis by cavitation treatment.Ultrasonics sonochemistry · 2022Article
- An Updated Model of the Divisome: Regulation of the Septal Peptidoglycan Synthesis Machinery by the Divisome.International journal of molecular sciences · 2022Review
- Lpp positions peptidoglycan at the AcrA-TolC interface in the AcrAB-TolC multidrug efflux pump.Biophysical journal · 2021Article
- Mechanics of Bacterial Interaction and Death on Nanopatterned Surfaces.Biophysical journal · 2021Article
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Authors and funding
4 authors.
Funding
Abstract
Bacteria face the challenging requirement to maintain their shape and avoid rupture due to the high internal turgor pressure, but simultaneously permit the import and export of nutrients, chemical signals, and virulence factors. The bacterial cell wall, a mesh-like structure composed of cross-linked strands of peptidoglycan, fulfills both needs by being semi-rigid, yet sufficiently porous to allow diffusion through it. How the mechanical properties of the cell wall are determined by the molecular features and the spatial arrangement of the relatively thin strands in the larger cellular-scale structure is not known. To examine this issue, we have developed and simulated atomic-scale models of Escherichia coli cell walls in a disordered circumferential arrangement. The cell-wall models are found to possess an anisotropic elasticity, as known experimentally, arising from the orthogonal orientation of the glycan strands and of the peptide cross-links. Other features such as thickness, pore size, and disorder are also found to generally agree with experiments, further supporting the disordered circumferential model of peptidoglycan. The validated constructs illustrate how mesoscopic structure and behavior emerge naturally from the underlying atomic-scale properties and, furthermore, demonstrate the ability of all-atom simulations to reproduce a range of macroscopic observables for extended polymer meshes.
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