Biomolecular Interactions with Cell and Model Membranes: Integrating Biophysical Experiments and Computational Simulations

A special issue of Membranes (ISSN 2077-0375). This special issue belongs to the section "Biological Membranes".

Deadline for manuscript submissions: 31 July 2026 | Viewed by 5686

Special Issue Editors


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Guest Editor
Physical Sciences Laboratory, State University of Northern Rio de Janeiro, Campos dos Goytacazes 28013-602, Rio de Janeiro, Brazil
Interests: membrane biophysics; membrane fusion; membrane proteins; antimicrobial peptides; viral fusion peptides; drug–membrane interactions; protein/peptide–membrane interactions

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Guest Editor
Departamento de Física, Faculdade de Filosofia Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, Brazil
Interests: molecular biophysics of proteins and membranes

Special Issue Information

Dear Colleagues,

Understanding how biomolecules interact with biological membranes is essential for elucidating the molecular basis of key physiological and pathological processes. These interactions govern phenomena such as signal transduction, membrane fusion, transport across lipid barriers, and the mechanisms of action of various bioactive compounds, including antimicrobial peptides, viral fusion peptides, protein toxins, and therapeutic agents. Experimental and computational approaches using membrane models have proven invaluable for isolating specific aspects of these interactions, offering mechanistic insights that are often difficult to obtain in complex cellular environments.

This Special Issue aims to collect original research and review articles that explore biomolecular interactions with biological and model membranes, such as cell membranes, micelles, monolayers, lipid bilayers, and liposomes (SUVs, LUVs, MLVs, GUVs), using a wide array of biophysical and computational methodologies. We especially encourage submissions employing techniques such as electron paramagnetic resonance (EPR), solution-state and solid-state nuclear magnetic resonance (NMR), circular dichroism (CD), steady-state and time-resolved fluorescence spectroscopy, Fourier-transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), isothermal titration calorimetry (ITC), dynamic light scattering (DLS), Langmuir monolayers, atomic force microscopy (AFM), small-angle X-ray scattering (SAXS), and molecular dynamics (MD) simulations. Studies that integrate multiple experimental and/or computational approaches to reveal the structural, thermodynamic, or dynamic aspects of membrane-associated phenomena are of particular interest.

By fostering interdisciplinary contributions across biophysics, structural biology, and computational chemistry, this Special Issue aims to deepen our understanding of how biomolecules modulate membrane properties and function. Submissions addressing interactions relevant to infectious diseases, cancer, antimicrobial resistance, and drug delivery are particularly welcome, as are studies with potential biomedical or therapeutic applications.

Dr. Luis Guilherme Mansor Basso
Prof. Dr. Antônio José da Costa Filho
Guest Editors

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Membranes is an international peer-reviewed open access monthly journal published by MDPI.

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Keywords

  • biomolecular interactions
  • model membranes
  • liposomes
  • micelles
  • lipid bilayers
  • membrane biophysics
  • protein–membrane interactions
  • peptide–membrane interactions
  • drug–membrane interactions
  • biophysical characterization
  • spectroscopic techniques
  • molecular dynamics simulations

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Published Papers (2 papers)

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Research

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17 pages, 7229 KB  
Article
Impact of Lipid Composition on Membrane Partitioning and Permeability of Gas Molecules
by Paween Mahinthichaichan, Ahmad Raeisi Najafi, Fraser J. Moss, Ardeschir Vahedi-Faridi, Walter F. Boron and Emad Tajkhorshid
Membranes 2026, 16(1), 33; https://doi.org/10.3390/membranes16010033 - 4 Jan 2026
Viewed by 1659
Abstract
The permeation of different chemical substances across the membrane is of utmost importance to the life and health of a living cell. Depending on the nature of the permeant, the process is mediated by either the protein (e.g., membrane channels) or lipid phases [...] Read more.
The permeation of different chemical substances across the membrane is of utmost importance to the life and health of a living cell. Depending on the nature of the permeant, the process is mediated by either the protein (e.g., membrane channels) or lipid phases of the membrane, or both. In the case of small and physiologically important gas molecules, namely O2 and CO2, the literature supports the involvement of both pathways in their transport. The extent of involvement of the lipid phase, however, is directly dependent on the nature of the lipid constituents of the membrane that determine its various structural and physicochemical properties. In this study, we use molecular dynamics simulation, as a method with sufficient spatial and temporal resolutions, to analyze these properties in heterogeneous lipid bilayers, composed of phospholipids with varied tails, sphingomyelin, and cholesterol, to different degrees. Together with the calculation of the free energy profiles, diffusion constants, and gas diffusivity, the results shed light on the importance of the lipid phase of membranes in gas transport rate and how they can be modulated by their lipid composition. Full article
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Review

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17 pages, 1560 KB  
Review
Biological Breakthroughs and Drug Discovery Revolution via Cryo-Electron Microscopy of Membrane Proteins
by Vitor Hugo Balasco Serrão
Membranes 2025, 15(12), 368; https://doi.org/10.3390/membranes15120368 - 1 Dec 2025
Cited by 1 | Viewed by 3342
Abstract
The application of cryo-electron microscopy (cryo-EM) in membrane protein structural biology has catalyzed unprecedented advances in our understanding of fundamental biological processes and transformed drug discovery paradigms. This review briefly describes the biological achievements enabled using cryo-EM techniques, including single particle analysis (SPA), [...] Read more.
The application of cryo-electron microscopy (cryo-EM) in membrane protein structural biology has catalyzed unprecedented advances in our understanding of fundamental biological processes and transformed drug discovery paradigms. This review briefly describes the biological achievements enabled using cryo-EM techniques, including single particle analysis (SPA), micro-electron diffraction (microED), and subtomogram averaging (STA), in elucidating the structures and functions of membrane proteins, ion channels, transporters, and viral glycoproteins. We highlight how these structural insights have revealed druggable sites, enabled structure-based drug design, and provided mechanistic understanding of disease processes. Key biological targets include G protein-coupled receptors (GPCRs), ion channels implicated in neurological disorders, respiratory chain complexes, viral entry machinery, and membrane transporters. The integration of cryo-EM with computational drug design has already yielded clinical candidates and approved therapeutics, marking a new era in membrane protein pharmacology. Full article
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