ArticlePhysical chemistry chemical physics : PCCP2018
Molecular dynamics modeling of Pseudomonas aeruginosa outer membranes.
Article in Physical chemistry chemical physics : PCCP, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed, 40 citations in OpenAlex.
- Biophysical Modeling of Lipopolysaccharides in Gram-Negative Bacteria: From Atomic to Colloidal Models.International journal of molecular sciences · 2026Review
- Membrane Stress Enhances Specific PQS-Lipid Interactions That Drive Bacterial Outer Membrane Vesicle Biogenesis.Membranes · 2025Article
- Dynamics and Interactions of OmpF Porin in an Asymmetric Bacterial Outer Membrane including LPS, ECA, and CPS.Biomacromolecules · 2025Article
- Assembly and the gating mechanism of the Pel exopolysaccharide export complex PelBC of Pseudomonas aeruginosa.Nature communications · 2025Article
- Role of Divalent Ions in Membrane Models of Polymyxin-Sensitive and Resistant Gram-Negative Bacteria.Journal of chemical information and modeling · 2025Article
- Multidrug resistance in Pseudomonas aeruginosa: genetic control mechanisms and therapeutic advances.Molecular biomedicine · 2024Review
- Metabolic Changes inMetabolites · 2024Article
- Discovery of antibiotics that selectively kill metabolically dormant bacteria.Cell chemical biology · 2024Article
- Structure-Activity Relationship Study to Develop Peptide Amphiphiles as Species-Specific Antimicrobials.Chemistry (Weinheim an der Bergstrasse, Germany) · 2024Article
- Modeling the Effect on a Novel Fungal Peptaibol Placed in an All-Atom Bacterial Membrane Mimicking System via Accelerated Molecular Dynamics Simulations.Life (Basel, Switzerland) · 2023Article
- A new nanobiotic: synthesis and characterization of an albumin nanoparticle with intrinsic antibiotic activity.Iranian journal of microbiology · 2023Article
- Modeling and Simulation of Bacterial Outer Membranes with Lipopolysaccharides and Capsular Polysaccharides.Journal of chemical information and modeling · 2023Article
- Effect of Local Stress on Accurate Modeling of Bacterial Outer Membranes Using All-Atom Molecular Dynamics.Journal of chemical theory and computation · 2023Article
- Characterization of folic acid-functionalized PLA-PEG nanomicelle to deliver Letrozole: A nanoinformatics study.IET nanobiotechnology · 2022Article
- Microbiota-derived extracellular vesicles in interkingdom communication in the gut.Journal of extracellular vesicles · 2021Review
- Iron coordination to pyochelin siderophore influences dynamics of FptA receptor from Pseudomonas aeruginosa: a molecular dynamics simulation study.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2021Article
- Gene Transfer Potential of Outer Membrane Vesicles of Gram-Negative Bacteria.International journal of molecular sciences · 2021Review
- Amphiphilic Aminoglycosides as Medicinal Agents.International journal of molecular sciences · 2020Review
- Role of the lipid bilayer in outer membrane protein folding in Gram-negative bacteria.The Journal of biological chemistry · 2020Review
- Lipopolysaccharide Simulations Are Sensitive to Phosphate Charge and Ion Parameterization.Journal of chemical theory and computation · 2020Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Pseudomonas aeruginosa is a common Gram-negative bacterium and opportunistic human pathogen. The distinctive structure of its outer membrane (OM) and outer membrane vesicles (OMVs) plays a fundamental role in bacterial virulence, colonization ability, and antibiotic resistance. To provide critical insights into OM and OMV functionality, we conducted an all-atom molecular dynamics study of asymmetric membranes that are biologically relevant to P. aeruginosa. We hybridized a GLYCAM06-based lipopolysaccharides force field with the Stockholm lipids force field (Slipids) to model bilayer membranes with Lipid A molecules in one leaflet and physiologically relevant phospholipid molecules in the other, including 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine (DPPE), 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE), 1,2-dipalmitoyl-sn-glycero-3-phosphoglycerol (DPPG), and 1,2-dioleoyl-sn-glycero-3-phosphoglycerol (DOPG). In particular, a membrane with phospholipid composition representing the P. aeruginosa OM was constructed and modeled by mixing the physiologically dominant components. The detailed structure of membranes was characterized by area per lipid, transmembrane mass and charge densities, radial distribution function (RDF), deuterium order parameter (SCD) of acyl chains, and inclination angles of phosphates and disaccharide in Lipid A. The membrane fluidity in equilibrium and the hydration of functional groups were probed and characterized quantitatively. The consistent properties of the Lipid A leaflets in different membranes demonstrate its compatibility with various phospholipids present in the P. aeruginosa OM. The more ordered acyl chains of Lipid A compared to the cytoplasmic cell membrane contribute to the low permeability of bacterial outer membrane. The findings of this computational investigation of P. aeruginosa OM will further the understanding of microbial pathogenesis and enable future study of OMV biogenesis.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.