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Interaction of antimicrobial peptides, BP100 and pepR, with model membrane systems as explored by brownian dynamics simulations on a coarse-grained model

2012Journal article Open access
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dc.contributor.authorAlves, Carla S.
dc.contributor.authorKairys, Visvaldas
dc.contributor.authorCastanho, Miguel A. R. B.
dc.contributor.authorFernandes, Miguel X.
dc.date.accessioned2023-02-09T11:46:12Z
dc.date.available2023-02-09T11:46:12Z
dc.date.issued2012
dc.description.abstractThis work focuses on the conformational and dynamic properties of the antimicrobial peptides (AMPs), BP100 and pepR, when confined within model membrane systems. Brownian dynamics (BD) simulations of a coarse-grained model of each respective peptide in an environment reproducing the phospholipid bilayer were carried out. Simple mean-field potentials were used to reproduce three physically different model phosphatidylcholine (PC) membrane systems. Based on the simplicity of the peptide-membrane models used, 1 ls simulations were performed. With the appropriate choice of parameters, the structure and dynamics of each peptide were recovered from each of the simulated BD trajectories. BP100 was observed to adopt a a-helical conformation when confined in each PC membrane. For pepR under the same conditions, the formation of an N-terminal a-helix was detected, whereas the C-terminus appeared to be less ordered. The dynamic properties of each peptide were characterized in terms of local and global motions. BP100 tended to localize with no preferred orientation approximately halfway across each membrane leaflet, whereas pepR localized near the membrane core with no preferred orientation. Overall, the peptide dynamics were found to vary according to the size of the peptide, as well as the width of the membrane environment.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationAlves, C. S., Kairys, V., Castanho, M. A., & Fernandes, M. X. (2012). Interaction of antimicrobial peptides, BP100 and pepR, with model membrane systems as explored by brownian dynamics simulations on a coarse‐grained model. Peptide Science, 98(4), 294-312.pt_PT
dc.identifier.doi10.1002/bip.22075pt_PT
dc.identifier.urihttp://hdl.handle.net/10400.13/5020
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherWileypt_PT
dc.relationDINÂMICA CONFORMACIONAL DO PÉPTIDO TRANSLOCADOR DE CÉLULAS PEP-1 EM SISTEMAS MODELO DE MEMBRANAS: ESTUDOS DE SIMULAÇÃO COMPUTACIONAL E ESPECTROSCÓPICOS
dc.relationStrategic Project - UI 674 - 2011-2012
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/pt_PT
dc.subjectAntimicrobial peptidept_PT
dc.subjectBrownian dynamics simulationpt_PT
dc.subjectCoarse-grained modelpt_PT
dc.subjectMean-field potentialpt_PT
dc.subjectMembrane modelpt_PT
dc.subject.pt_PT
dc.subjectFaculdade de ciências Exatas e da Engenhariapt_PT
dc.titleInteraction of antimicrobial peptides, BP100 and pepR, with model membrane systems as explored by brownian dynamics simulations on a coarse-grained modelpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleDINÂMICA CONFORMACIONAL DO PÉPTIDO TRANSLOCADOR DE CÉLULAS PEP-1 EM SISTEMAS MODELO DE MEMBRANAS: ESTUDOS DE SIMULAÇÃO COMPUTACIONAL E ESPECTROSCÓPICOS
oaire.awardTitleStrategic Project - UI 674 - 2011-2012
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F24547%2F2005/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/PEst-OE%2FQUI%2FUI0674%2F2011/PT
oaire.citation.endPage312pt_PT
oaire.citation.issue4pt_PT
oaire.citation.startPage294pt_PT
oaire.citation.titlePeptide Sciencept_PT
oaire.citation.volume98pt_PT
oaire.fundingStream6817 - DCRRNI ID
person.familyNameAlves
person.familyNameKairys
person.familyNameFernandes
person.givenNameCarla Sophia
person.givenNameVisvaldas
person.givenNameMiguel Xavier
person.identifierK-9893-2013
person.identifier.ciencia-idA716-F916-AFB2
person.identifier.ciencia-idED1D-3C7A-467C
person.identifier.orcid0000-0002-8891-5234
person.identifier.orcid0000-0002-5427-0175
person.identifier.orcid0000-0002-1840-616X
person.identifier.ridA-4373-2013
person.identifier.scopus-author-id11438813200
person.identifier.scopus-author-id6602925161
person.identifier.scopus-author-id35466972500
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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