ArticlePhysical chemistry chemical physics : PCCP2017
Accelerated molecular dynamics simulation analysis of MSI-594 in a lipid bilayer.
Article in Physical chemistry chemical physics : PCCP, 2017. 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, 55 citations in OpenAlex.
- Article
- A Minimalist Model Lipid System Mimicking the Biophysical Properties ofLangmuir : the ACS journal of surfaces and colloids · 2025Article
- Dual-Functional Antibiotic Adjuvant Displays Potency against Complicated Gram-Negative Bacterial Infections and Exhibits Immunomodulatory Properties.ACS central science · 2025Article
- Simulating Bacterial Membrane Models at the Atomistic Level: A Force Field Comparison.Journal of chemical theory and computation · 2024Article
- Insights into the Adsorption Mechanisms of the Antimicrobial Peptide CIDEM-501 on Membrane Models.Antibiotics (Basel, Switzerland) · 2024Article
- ProspectingJournal of enzyme inhibition and medicinal chemistry · 2023Article
- Comparison, Analysis, and Molecular Dynamics Simulations of Structures of a Viral Protein Modeled Using Various Computational Tools.Bioengineering (Basel, Switzerland) · 2023Article
- Recent Advances of Studies on Cell-Penetrating Peptides Based on Molecular Dynamics Simulations.Cells · 2022Review
- Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation.The journal of physical chemistry. B · 2022Article
- Atomic-Resolution Structures and Mode of Action of Clinically Relevant Antimicrobial Peptides.International journal of molecular sciences · 2022Review
- Biological Membrane-Penetrating Peptides: Computational Prediction and Applications.Frontiers in cellular and infection microbiology · 2022Review
- Probing the Functional Interaction Interface of Lipopolysaccharide and Antimicrobial Peptides: A Solution-State NMR Perspective.Methods in molecular biology (Clifton, N.J.) · 2022Article
- Spontaneous transmembrane pore formation by short-chain synthetic peptide.Biophysical journal · 2021Article
- Article
- Article
- Lipid headgroups alter huntingtin aggregation on membranes.Biochimica et biophysica acta. Biomembranes · 2021Article
- Aggregation State of Synergistic Antimicrobial Peptides.The journal of physical chemistry letters · 2020Article
- Plantaricin NC8 αβ exerts potent antimicrobial activity against Staphylococcus spp. and enhances the effects of antibiotics.Scientific reports · 2020Article
- Multiscale Simulations of Biological Membranes: The Challenge To Understand Biological Phenomena in a Living Substance.Chemical reviews · 2019Article
- Potent and Broad-Spectrum Antimicrobial Activity of Analogs from the Scorpion Peptide Stigmurin.International journal of molecular sciences · 2019Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 4 countries.
Funding
Abstract
Multidrug resistance against the existing antibiotics is one of the most challenging threats across the globe. Antimicrobial peptides (AMPs), in this regard, are considered to be one of the effective alternatives that can overcome bacterial resistance. MSI-594, a 24-residue linear alpha-helical cationic AMP, has been shown to function via the carpet mechanism to disrupt bacterial membrane systems. To better understand the role of lipid composition in the function of MSI-594, in the present study, eight different model membrane systems have been studied using accelerated molecular dynamics (aMD) simulations. The simulated results are helpful in discriminating the particular effects of cationic MSI-594 against zwitterionic POPC, anionic POPG and POPS, and neutral POPE lipid moieties. Additionally, the effects of various heterogeneous POPC/POPG (7 : 3), POPC/POPS (7 : 3), and POPG/POPE (1 : 3 and 3 : 1) bilayer systems on the dynamic interaction of MSI-594 have also been investigated. The effect on the lipid bilayer due to the interaction with the peptide is characterized by lipid acyl-chain order, membrane thickness, and acyl-chain dynamics. Our simulation results show that the lipid composition affects the membrane interaction of MSI-594, suggesting that membrane selectivity is crucial to its mechanism of action. The results reported in this study are helpful to obtain accurate atomistic-level information governing MSI-594 and its membrane disruptive antimicrobial mechanism of action, and to design next generation potent antimicrobial peptides.
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Registered trials
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.