ArticleJournal of chemical information and modeling2025
Free Energy of Membrane Pore Formation and Stability from Molecular Dynamics Simulations.
Article in Journal of chemical information and modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Exploring the Interactions Between Methyl Methacrylate Polymers and the Bacterial Outer Membrane via Coarse-Grained Molecular Dynamics Simulations.Journal of chemical information and modeling · 2026Article
- Membrane Pore Formation Unveiled by ∞RETIS Path Sampling: From Thinning to Flip-Flop.Journal of chemical theory and computation · 2026Article
- AI-guided transition path sampling of lipid flip-flop and membrane nanoporation.Nature communications · 2025Article
- Elucidating the Impact of Red Blood Cell Membrane Components on Melittin-Induced Pore Formation with Molecular Dynamics Simulations.The journal of physical chemistry. B · 2025Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Understanding the molecular mechanisms of pore formation is crucial for elucidating fundamental biological processes and developing therapeutic strategies, such as the design of drug delivery systems and antimicrobial agents. Although experimental methods can provide valuable information, they often lack the temporal and spatial resolution necessary to fully capture the dynamic stages of pore formation. In this study, we present two novel collective variables (CVs) designed to characterize membrane pore behavior, particularly its energetics, through molecular dynamics (MD) simulations. The first CV─termed Full-Path─effectively tracks both the nucleation and expansion phases of pore formation. The second CV─called Rapid─is tailored to accurately assess pore expansion in the limit of large pores, providing quick and reliable method for evaluating membrane line tension under various conditions. Our results clearly demonstrate that the line tension predictions from both our CVs are in excellent agreement. Moreover, these predictions align qualitatively with available experimental data. Specifically, they reflect higher line tension of 1-palmitoyl-2-oleoyl-
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