Advances in molecular dynamics approaches for investigating cell-penetrating peptides
Catalina-Hernández, Èric (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular)
Peralvarez-Marin, Alex (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular)
Universitat Autònoma de Barcelona. Institut de Neurociències

Imprint:	Springer Science and Business Media Deutschland GmbH, 2026
Abstract:	Membrane active peptides (MAPs) are short, cationic peptides capable of interacting with biological membranes, often altering their structure or function. Two of the most important classes of MAPs are cell-penetrating peptides (CPPs), which can translocate cellular membranes without causing cytotoxicity, and antimicrobial peptides (AMPs), peptides that can disrupt microbial membranes through pore formation or membrane lysis. Despite extensive experimental research, a comprehensive understanding of CPPs' mechanism at the molecular level remains elusive. Molecular dynamics (MD) simulations offer a powerful approach to investigate protein-lipid interactions and the dynamic behavior of peptide-membrane systems at atomic resolution. Nonetheless, capturing these complex processes through conventional MD simulations is computationally demanding. To address this, a range of enhancing sampling techniques has been developed. In this review, we discuss the MD methodologies available for studying CPPs' interactions with membranes, focusing on the techniques introduced by our group. Our aim is to provide a useful reference for future investigations into peptide-membrane interactions, ultimately advancing molecular-level insight into these biologically significant systems.
Grants:	Agencia Estatal de Investigación PID2020-120222GB-I00
Note:	Altres ajuts: acords transformatius de la UAB
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article de revisió ; recerca ; Versió publicada
Subject:	Cell-penetrating peptide ; Enhanced sampling ; Membrane active peptide ; Molecular dynamics ; Peptide-membrane interaction
Published in:	Biophysical Reviews, February 2026, ISSN 1867-2469

DOI: 10.1007/s12551-026-01409-y

22 p, 2.3 MB

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