Molecular dynamics simulations of signal sequences at a membrane/water interface
Autor(a) principal: | |
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Data de Publicação: | 1995 |
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/8544 |
Resumo: | p.14885–14892 |
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Arêas, Elizabeth Pinheiro GomesPascutti, Pedro GeraldoSchreier, ShirleyMundim, Kleber CarlosBisch, Paulo MascarelloArêas, Elizabeth Pinheiro GomesPascutti, Pedro GeraldoSchreier, ShirleyMundim, Kleber CarlosBisch, Paulo Mascarello2013-02-19T16:30:35Z2013-02-19T16:30:35Z19950022-3654http://www.repositorio.ufba.br/ri/handle/ri/8544v. 99, n. 40p.14885–14892A recently developed software has been used to model peptides at a cytoplasdmembrane mimetic environment where the interface is represented by a discontinuity in the dielectric constant. Molecular dynamics and energy minimization procedures available in the program were applied to a wild type and to a 50% active mutant (A78rl) peptide signal sequence of a A E. coli receptor (maltoporin). Modeling has been performed for both random coiled and constrained helical structures. As a general feature, the presence of the dielectric discontinuity induced the movement of the molecules' center of mass toward the interface. A decrease in the energy along interface crossing (from E = 80 to E = 2) was observed and interpreted as an indication of their affinity for the lipid-mimetic phase. Distinct pattems of migration were recognized for each sequence, as well as in different simulated conditions for a same peptide. The random coiled peptides easily cross the interface, showing a tendency to go into the nonpolar phase, whereas constrained helical sequences tend to stay at the interface. Potential barriers and potential wells were identified in the modeling space for constrained helical peptides, which have been shown to be dependent on the peptide primary sequence, on the conformational restrictions imposed, and on the charge state of the peptide terminals.Submitted by Suelen Reis (suelen_suzane@hotmail.com) on 2013-02-18T15:10:16Z No. of bitstreams: 1 AREAS.pdf: 1938181 bytes, checksum: 33b7ddcd4c4df2c603ffbda4d210f57d (MD5)Approved for entry into archive by Fatima Cleômenis Botelho Maria (botelho@ufba.br) on 2013-02-19T16:30:35Z (GMT) No. of bitstreams: 1 AREAS.pdf: 1938181 bytes, checksum: 33b7ddcd4c4df2c603ffbda4d210f57d (MD5)Made available in DSpace on 2013-02-19T16:30:35Z (GMT). No. of bitstreams: 1 AREAS.pdf: 1938181 bytes, checksum: 33b7ddcd4c4df2c603ffbda4d210f57d (MD5) Previous issue date: 1995http://dx.doi.org/10.1021/j100040a044reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAMolecular dynamics simulations of signal sequences at a membrane/water interfaceThe Journal of physical chemistryinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleenginfo:eu-repo/semantics/openAccessORIGINALAREAS.pdfAREAS.pdfapplication/pdf1938181https://repositorio.ufba.br/bitstream/ri/8544/1/AREAS.pdf33b7ddcd4c4df2c603ffbda4d210f57dMD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/8544/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXTAREAS.pdf.txtAREAS.pdf.txtExtracted texttext/plain39706https://repositorio.ufba.br/bitstream/ri/8544/3/AREAS.pdf.txt9ca2869ea7291c40b4c307faa809aebfMD53ri/85442022-07-05 14:03:48.79oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:48Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false |
dc.title.pt_BR.fl_str_mv |
Molecular dynamics simulations of signal sequences at a membrane/water interface |
dc.title.alternative.pt_BR.fl_str_mv |
The Journal of physical chemistry |
title |
Molecular dynamics simulations of signal sequences at a membrane/water interface |
spellingShingle |
Molecular dynamics simulations of signal sequences at a membrane/water interface Arêas, Elizabeth Pinheiro Gomes |
title_short |
Molecular dynamics simulations of signal sequences at a membrane/water interface |
title_full |
Molecular dynamics simulations of signal sequences at a membrane/water interface |
title_fullStr |
Molecular dynamics simulations of signal sequences at a membrane/water interface |
title_full_unstemmed |
Molecular dynamics simulations of signal sequences at a membrane/water interface |
title_sort |
Molecular dynamics simulations of signal sequences at a membrane/water interface |
author |
Arêas, Elizabeth Pinheiro Gomes |
author_facet |
Arêas, Elizabeth Pinheiro Gomes Pascutti, Pedro Geraldo Schreier, Shirley Mundim, Kleber Carlos Bisch, Paulo Mascarello |
author_role |
author |
author2 |
Pascutti, Pedro Geraldo Schreier, Shirley Mundim, Kleber Carlos Bisch, Paulo Mascarello |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Arêas, Elizabeth Pinheiro Gomes Pascutti, Pedro Geraldo Schreier, Shirley Mundim, Kleber Carlos Bisch, Paulo Mascarello Arêas, Elizabeth Pinheiro Gomes Pascutti, Pedro Geraldo Schreier, Shirley Mundim, Kleber Carlos Bisch, Paulo Mascarello |
description |
p.14885–14892 |
publishDate |
1995 |
dc.date.issued.fl_str_mv |
1995 |
dc.date.accessioned.fl_str_mv |
2013-02-19T16:30:35Z |
dc.date.available.fl_str_mv |
2013-02-19T16:30:35Z |
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/8544 |
dc.identifier.issn.none.fl_str_mv |
0022-3654 |
dc.identifier.number.pt_BR.fl_str_mv |
v. 99, n. 40 |
identifier_str_mv |
0022-3654 v. 99, n. 40 |
url |
http://www.repositorio.ufba.br/ri/handle/ri/8544 |
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/10.1021/j100040a044 |
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 |
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UFBA |
reponame_str |
Repositório Institucional da UFBA |
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Repositório Institucional da UFBA |
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https://repositorio.ufba.br/bitstream/ri/8544/1/AREAS.pdf https://repositorio.ufba.br/bitstream/ri/8544/2/license.txt https://repositorio.ufba.br/bitstream/ri/8544/3/AREAS.pdf.txt |
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