Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
Autor(a) principal: | |
---|---|
Data de Publicação: | 1999 |
Outros Autores: | , , , |
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 |
id |
UFBA-2_62ce2a5c4ae3d420c36c3655daae778b |
---|---|
oai_identifier_str |
oai:repositorio.ufba.br:ri/8024 |
network_acronym_str |
UFBA-2 |
network_name_str |
Repositório Institucional da UFBA |
repository_id_str |
1932 |
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 |
bitstream.url.fl_str_mv |
https://repositorio.ufba.br/bitstream/ri/8024/1/Pascutti.pdf https://repositorio.ufba.br/bitstream/ri/8024/2/license.txt https://repositorio.ufba.br/bitstream/ri/8024/3/Pascutti.pdf.txt |
bitstream.checksum.fl_str_mv |
2354ef3693b9d067c3a8bfbf520cc77b 1b89a9a0548218172d7c829f87a0eab9 840e32cf934dba522c5bae46001cfb2e |
bitstream.checksumAlgorithm.fl_str_mv |
MD5 MD5 MD5 |
repository.name.fl_str_mv |
Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA) |
repository.mail.fl_str_mv |
|
_version_ |
1808459416942411776 |