Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface

Detalhes bibliográficos
Autor(a) principal: Pascutti, Pedro Geraldo
Data de Publicação: 1999
Outros Autores: El-Jaik, Lea Jaccoud, Bisch, Paulo Mascarello, Mundim, Kleber Carlos, Ito, Amando Siuiti
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/8024
Resumo: Texto completo: acesso restrito. p.499-509
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spelling Pascutti, Pedro GeraldoEl-Jaik, Lea JaccoudBisch, Paulo MascarelloMundim, Kleber CarlosIto, Amando SiuitiPascutti, Pedro GeraldoEl-Jaik, Lea JaccoudBisch, Paulo MascarelloMundim, Kleber CarlosIto, Amando Siuiti2013-01-22T12:58:33Z19990175-7571http://www.repositorio.ufba.br/ri/handle/ri/8024v. 28, n. 6Texto completo: acesso restrito. p.499-509The conformation of the tridecapeptide α-melanocyte stimulating hormone in the presence of a double water-membrane interface was studied by molecular dynamics simulation, using the computational package THOR. In this program the solvent is represented by a continuous medium with dielectric constant ɛ, and the interface between different media is simulated by a surface of discontinuity of the dielectric constant. The electrostatic image method was used to write down the terms, added to the force field, that describe the polarisation effects induced in the interface by the atomic charges. The program was further improved by the introduction of a second surface, parallel to the first one, to mimic the membrane. A conformational search using the software Prelude was employed to find an initial geometry for the peptide in water. The molecular dynamics simulation performed during 10 ns showed that the peptide structure is flexible in water, without stabilisation of any preferential conformation. In the presence of the model membrane, the peptide moved to the medium representing the interior of the membrane. Inside the low dielectric constant medium, the structure of the peptide showed a turn in the central sequence of amino acids and a packed conformation remained stabilised during more than 7.0 ns of simulation.Submitted by Suelen Reis (suelen_suzane@hotmail.com) on 2013-01-22T12:58:33Z No. of bitstreams: 1 Pascutti.pdf: 554233 bytes, checksum: 2354ef3693b9d067c3a8bfbf520cc77b (MD5)Made available in DSpace on 2013-01-22T12:58:33Z (GMT). No. of bitstreams: 1 Pascutti.pdf: 554233 bytes, checksum: 2354ef3693b9d067c3a8bfbf520cc77b (MD5) Previous issue date: 1999http://dx.doi.org/10.1007/s002490050232reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAMelanotropic peptidesPeptide-lipid interactionDielectric discontinuityMolecular dynamicsElectrostatic image methodMolecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interfaceEuropean Biophysics Journalinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessORIGINALPascutti.pdfPascutti.pdfapplication/pdf554233https://repositorio.ufba.br/bitstream/ri/8024/1/Pascutti.pdf2354ef3693b9d067c3a8bfbf520cc77bMD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/8024/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXTPascutti.pdf.txtPascutti.pdf.txtExtracted texttext/plain33600https://repositorio.ufba.br/bitstream/ri/8024/3/Pascutti.pdf.txt840e32cf934dba522c5bae46001cfb2eMD53ri/80242022-07-05 14:03:45.876oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:45Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
dc.title.alternative.pt_BR.fl_str_mv European Biophysics Journal
title Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
spellingShingle Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
Pascutti, Pedro Geraldo
Melanotropic peptides
Peptide-lipid interaction
Dielectric discontinuity
Molecular dynamics
Electrostatic image method
title_short Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
title_full Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
title_fullStr Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
title_full_unstemmed Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
title_sort Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
author Pascutti, Pedro Geraldo
author_facet Pascutti, Pedro Geraldo
El-Jaik, Lea Jaccoud
Bisch, Paulo Mascarello
Mundim, Kleber Carlos
Ito, Amando Siuiti
author_role author
author2 El-Jaik, Lea Jaccoud
Bisch, Paulo Mascarello
Mundim, Kleber Carlos
Ito, Amando Siuiti
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Pascutti, Pedro Geraldo
El-Jaik, Lea Jaccoud
Bisch, Paulo Mascarello
Mundim, Kleber Carlos
Ito, Amando Siuiti
Pascutti, Pedro Geraldo
El-Jaik, Lea Jaccoud
Bisch, Paulo Mascarello
Mundim, Kleber Carlos
Ito, Amando Siuiti
dc.subject.por.fl_str_mv Melanotropic peptides
Peptide-lipid interaction
Dielectric discontinuity
Molecular dynamics
Electrostatic image method
topic Melanotropic peptides
Peptide-lipid interaction
Dielectric discontinuity
Molecular dynamics
Electrostatic image method
description Texto completo: acesso restrito. p.499-509
publishDate 1999
dc.date.issued.fl_str_mv 1999
dc.date.accessioned.fl_str_mv 2013-01-22T12:58:33Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://www.repositorio.ufba.br/ri/handle/ri/8024
dc.identifier.issn.none.fl_str_mv 0175-7571
dc.identifier.number.pt_BR.fl_str_mv v. 28, n. 6
identifier_str_mv 0175-7571
v. 28, n. 6
url http://www.repositorio.ufba.br/ri/handle/ri/8024
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1007/s002490050232
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
instacron:UFBA
instname_str Universidade Federal da Bahia (UFBA)
instacron_str UFBA
institution UFBA
reponame_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
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