Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights

The composition of the cell membrane and its physicochemical properties vary across species and conditions. Antimicrobial peptides exploit these differences to selectively attack and destroy pathogens and pathological cells without affecting the host. Despite having been studied experimentally for d...

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Detalles Bibliográficos
Autor: Suárez Lestón, Fabián
Tipo de recurso: tesis doctoral
Fecha de publicación:2025
País:España
Institución:Universidad de Santiago de Compostela (USC)
Repositorio:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
Idioma:inglés
OAI Identifier:oai:minerva.usc.gal:10347/45499
Acceso en línea:https://hdl.handle.net/10347/45499
Access Level:acceso abierto
Palabra clave:lipids
membranes
molecular dynamics
220608 Estructura molecular
240606 Física médica
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spelling Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insightsSuárez Lestón, Fabiánlipidsmembranesmolecular dynamics220608 Estructura molecular240606 Física médicaThe composition of the cell membrane and its physicochemical properties vary across species and conditions. Antimicrobial peptides exploit these differences to selectively attack and destroy pathogens and pathological cells without affecting the host. Despite having been studied experimentally for decades, there are aspects of their interaction with membranes that remain beyond the reach of current methods. This work investigates antimicrobial peptides from a computational perspective, particularly through Molecular Dynamics simulations and data-driven methods, in order to determine whether the results of systematic simulation of peptide-membrane systems can provide a basis for developing predictive models of the structures that peptides adopt upon membrane interaction and of their potential antimicrobial activity.García Fandiño, RebecaPiñeiro Guillén, ÁngelUniversidade de Santiago de Compostela. Escola de Doutoramento Internacional (EDIUS)20252025-01-0120252025-01-01doctoral thesishttp://purl.org/coar/resource_type/c_db06info:eu-repo/semantics/doctoralThesisapplication/pdfhttps://hdl.handle.net/10347/45499reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostelainstname:Universidad de Santiago de Compostela (USC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:minerva.usc.gal:10347/454992026-06-15T12:47:27Z
dc.title.none.fl_str_mv Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights
title Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights
spellingShingle Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights
Suárez Lestón, Fabián
lipids
membranes
molecular dynamics
220608 Estructura molecular
240606 Física médica
title_short Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights
title_full Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights
title_fullStr Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights
title_full_unstemmed Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights
title_sort Structure and activity of peptides at the water-lipid membrane interface. Molecular Dynamics insights
dc.creator.none.fl_str_mv Suárez Lestón, Fabián
author Suárez Lestón, Fabián
author_facet Suárez Lestón, Fabián
author_role author
dc.contributor.none.fl_str_mv García Fandiño, Rebeca
Piñeiro Guillén, Ángel
Universidade de Santiago de Compostela. Escola de Doutoramento Internacional (EDIUS)
dc.subject.none.fl_str_mv lipids
membranes
molecular dynamics
220608 Estructura molecular
240606 Física médica
topic lipids
membranes
molecular dynamics
220608 Estructura molecular
240606 Física médica
description The composition of the cell membrane and its physicochemical properties vary across species and conditions. Antimicrobial peptides exploit these differences to selectively attack and destroy pathogens and pathological cells without affecting the host. Despite having been studied experimentally for decades, there are aspects of their interaction with membranes that remain beyond the reach of current methods. This work investigates antimicrobial peptides from a computational perspective, particularly through Molecular Dynamics simulations and data-driven methods, in order to determine whether the results of systematic simulation of peptide-membrane systems can provide a basis for developing predictive models of the structures that peptides adopt upon membrane interaction and of their potential antimicrobial activity.
publishDate 2025
dc.date.none.fl_str_mv 2025
2025-01-01
2025
2025-01-01
dc.type.none.fl_str_mv doctoral thesis
http://purl.org/coar/resource_type/c_db06
dc.type.openaire.fl_str_mv info:eu-repo/semantics/doctoralThesis
format doctoralThesis
dc.identifier.none.fl_str_mv https://hdl.handle.net/10347/45499
url https://hdl.handle.net/10347/45499
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname:Universidad de Santiago de Compostela (USC)
instname_str Universidad de Santiago de Compostela (USC)
reponame_str Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
collection Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
repository.name.fl_str_mv
repository.mail.fl_str_mv
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