Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations

Bibliographic Details
Main Author: Mota, Fernando de Brito
Publication Date: 2006
Other Authors: Rivelino, Roberto
Format: Article
Language: eng
Source: Repositório Institucional da UFBA
Download full: http://www.repositorio.ufba.br/ri/handle/ri/13251
Summary: Acesso restrito. p.53–59
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spelling Mota, Fernando de BritoRivelino, RobertoMota, Fernando de BritoRivelino, Roberto2013-10-15T15:27:32Z20060166-1280http://www.repositorio.ufba.br/ri/handle/ri/13251v.776 n. 1-3Acesso restrito. p.53–59We present a theoretical study of structural, energetic, and electronic properties of hollow tubular structures of cyclo-β-tetrapeptides using density functional theory methods. Our calculations consider first a cyclic subunit made of four β-peptide residues, which is fully optimized with gradient-corrected exchange-correlation functionals. Second, we completely optimize the structures of dimer and trimer composed of these ring-shaped subunits. It is found that these tubular structures form strongly hydrogen-bonded systems with interaction energy of −0.86 and −1.68 eV, respectively, after correcting for basis set superposition error. Also, we evaluate the cooperative effects in the trimer formation. This is obtained as ∼19% of the total interaction energy. Considering a decomposition energy scheme, the calculated three-body term corresponds to ∼13% of the total binding energy.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2013-06-19T13:40:52Z No. of bitstreams: 1 1-s2.0-S0166128006005483-main.pdf: 972481 bytes, checksum: 44b7de14b2aba77103f3a610343a8284 (MD5)Rejected by Alda Lima da Silva(sivalda@ufba.br), reason: Material de Física on 2013-08-16T19:18:05Z (GMT)Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2013-08-27T11:11:11Z No. of bitstreams: 1 1-s2.0-S0166128006005483-main.pdf: 972481 bytes, checksum: 44b7de14b2aba77103f3a610343a8284 (MD5)Approved for entry into archive by Rodrigo Meirelles(rodrigomei@ufba.br) on 2013-10-15T15:27:32Z (GMT) No. of bitstreams: 1 1-s2.0-S0166128006005483-main.pdf: 972481 bytes, checksum: 44b7de14b2aba77103f3a610343a8284 (MD5)Made available in DSpace on 2013-10-15T15:27:32Z (GMT). No. of bitstreams: 1 1-s2.0-S0166128006005483-main.pdf: 972481 bytes, checksum: 44b7de14b2aba77103f3a610343a8284 (MD5) Previous issue date: 2006http://dx.doi.org.ez10.periodicos.capes.gov.br/10.1016/j.theochem.2006.08.022reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBADensity functional theoryCyclo-β-TetrapeptidesOrganic nanotubesProperties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculationsJournal of Molecular Structure: THEOCHEMinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessORIGINAL1-s2.0-S0166128006005483-main.pdf1-s2.0-S0166128006005483-main.pdfapplication/pdf972481https://repositorio.ufba.br/bitstream/ri/13251/1/1-s2.0-S0166128006005483-main.pdf44b7de14b2aba77103f3a610343a8284MD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/13251/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXT1-s2.0-S0166128006005483-main.pdf.txt1-s2.0-S0166128006005483-main.pdf.txtExtracted texttext/plain28189https://repositorio.ufba.br/bitstream/ri/13251/3/1-s2.0-S0166128006005483-main.pdf.txtf0b947e7c4631e4423714c9737787399MD53ri/132512022-08-08 13:19:14.107oai:repositorio.ufba.br:ri/13251VGVybW8gZGUgTGljZW7vv71hLCBu77+9byBleGNsdXNpdm8sIHBhcmEgbyBkZXDvv71zaXRvIG5vIHJlcG9zaXTvv71yaW8gSW5zdGl0dWNpb25hbCBkYSBVRkJBCgogICAgUGVsbyBwcm9jZXNzbyBkZSBzdWJtaXNz77+9byBkZSBkb2N1bWVudG9zLCBvIGF1dG9yIG91IHNldQpyZXByZXNlbnRhbnRlIGxlZ2FsLCBhbyBhY2VpdGFyIGVzc2UgdGVybW8gZGUgbGljZW7vv71hLCBjb25jZWRlIGFvClJlcG9zaXTvv71yaW8gSW5zdGl0dWNpb25hbCBkYSBVbml2ZXJzaWRhZGUgRmVkZXJhbCBkYSBCYWhpYSBvIGRpcmVpdG8KZGUgbWFudGVyIHVtYSBj77+9cGlhIGVtIHNldSByZXBvc2l077+9cmlvIGNvbSBhIGZpbmFsaWRhZGUsIHByaW1laXJhLCAKZGUgcHJlc2VydmHvv73vv71vLiBFc3NlcyB0ZXJtb3MsIG7vv71vIGV4Y2x1c2l2b3MsIG1hbnTvv71tIG9zIGRpcmVpdG9zIGRlIAphdXRvci9jb3B5cmlnaHQsIG1hcyBlbnRlbmRlIG8gZG9jdW1lbnRvIGNvbW8gcGFydGUgZG8gYWNlcnZvIGludGVsZWN0dWFsIGRlc3NhIFVuaXZlcnNpZGFkZS4gCgogICAgUGFyYSBvcyBkb2N1bWVudG9zIHB1YmxpY2Fkb3MgY29tIHJlcGFzc2UgZGUgZGlyZWl0b3MgZGUgZGlzdHJpYnVp77+977+9bywgZXNzZSB0ZXJtbyBkZSBsaWNlbu+/vWEgZW50ZW5kZSBxdWU6IAoKICAgIE1hbnRlbmRvIG9zICBkaXJlaXRvcyBhdXRvcmFpcywgcmVwYXNzYWRvcyBhIHRlcmNlaXJvcywgZW0gY2FzbyAKZGUgcHVibGljYe+/ve+/vWVzLCBvIHJlcG9zaXTvv71yaW8gcG9kZSByZXN0cmluZ2lyIG8gYWNlc3NvIGFvIHRleHRvIAppbnRlZ3JhbCwgbWFzIGxpYmVyYSBhcyBpbmZvcm1h77+977+9ZXMgc29icmUgbyBkb2N1bWVudG8gKE1ldGFkYWRvcyBkZXNjcml0aXZvcykuCgogRGVzdGEgZm9ybWEsIGF0ZW5kZW5kbyBhb3MgYW5zZWlvcyBkZXNzYSB1bml2ZXJzaWRhZGUgCmVtIG1hbnRlciBzdWEgcHJvZHXvv73vv71vIGNpZW5077+9ZmljYSBjb20gYXMgcmVzdHJp77+977+9ZXMgaW1wb3N0YXMgcGVsb3MgCmVkaXRvcmVzIGRlIHBlcmnvv71kaWNvcy4gCgogICAgUGFyYSBhcyBwdWJsaWNh77+977+9ZXMgZW0gaW5pY2lhdGl2YXMgcXVlIHNlZ3VlbSBhIHBvbO+/vXRpY2EgZGUgCkFjZXNzbyBBYmVydG8sIG9zIGRlcO+/vXNpdG9zIGNvbXB1bHPvv71yaW9zIG5lc3NlIHJlcG9zaXTvv71yaW8gbWFudO+/vW0gCm9zIGRpcmVpdG9zIGF1dG9yYWlzLCBtYXMgbWFudO+/vW0gbyBhY2Vzc28gaXJyZXN0cml0byBhbyBtZXRhZGFkb3MgCmUgdGV4dG8gY29tcGxldG8uIEFzc2ltLCBhIGFjZWl0Ye+/ve+/vW8gZGVzc2UgdGVybW8gbu+/vW8gbmVjZXNzaXRhIGRlIApjb25zZW50aW1lbnRvIHBvciBwYXJ0ZSBkZSBhdXRvcmVzL2RldGVudG9yZXMgZG9zIGRpcmVpdG9zLCBwb3IgCmVzdGFyZW0gZW0gaW5pY2lhdGl2YXMgZGUgYWNlc3NvIGFiZXJ0by4KCiAgICBFbSBhbWJvcyBvIGNhc28sIGVzc2UgdGVybW8gZGUgbGljZW7vv71hLCBwb2RlIHNlciBhY2VpdG8gcGVsbyAKYXV0b3IsIGRldGVudG9yZXMgZGUgZGlyZWl0b3MgZS9vdSB0ZXJjZWlyb3MgYW1wYXJhZG9zIHBlbGEgCnVuaXZlcnNpZGFkZS4gRGV2aWRvIGFvcyBkaWZlcmVudGVzIHByb2Nlc3NvcyBwZWxvIHF1YWwgYSBzdWJtaXNz77+9byAKcG9kZSBvY29ycmVyLCBvIHJlcG9zaXTvv71yaW8gcGVybWl0ZSBhIGFjZWl0Ye+/ve+/vW8gZGEgbGljZW7vv71hIHBvciAKdGVyY2Vpcm9zLCBzb21lbnRlIG5vcyBjYXNvcyBkZSBkb2N1bWVudG9zIHByb2R1emlkb3MgcG9yIGludGVncmFudGVzIApkYSBVRkJBIGUgc3VibWV0aWRvcyBwb3IgcGVzc29hcyBhbXBhcmFkYXMgcG9yIGVzdGEgaW5zdGl0dWnvv73vv71vLgo=Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestrepositorio@ufba.bropendoar:19322022-08-08T16:19:14Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations
dc.title.alternative.pt_BR.fl_str_mv Journal of Molecular Structure: THEOCHEM
title Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations
spellingShingle Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations
Mota, Fernando de Brito
Density functional theory
Cyclo-β-Tetrapeptides
Organic nanotubes
title_short Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations
title_full Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations
title_fullStr Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations
title_full_unstemmed Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations
title_sort Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations
author Mota, Fernando de Brito
author_facet Mota, Fernando de Brito
Rivelino, Roberto
author_role author
author2 Rivelino, Roberto
author2_role author
dc.contributor.author.fl_str_mv Mota, Fernando de Brito
Rivelino, Roberto
Mota, Fernando de Brito
Rivelino, Roberto
dc.subject.por.fl_str_mv Density functional theory
Cyclo-β-Tetrapeptides
Organic nanotubes
topic Density functional theory
Cyclo-β-Tetrapeptides
Organic nanotubes
description Acesso restrito. p.53–59
publishDate 2006
dc.date.issued.fl_str_mv 2006
dc.date.accessioned.fl_str_mv 2013-10-15T15:27:32Z
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/13251
dc.identifier.issn.none.fl_str_mv 0166-1280
dc.identifier.number.pt_BR.fl_str_mv v.776 n. 1-3
identifier_str_mv 0166-1280
v.776 n. 1-3
url http://www.repositorio.ufba.br/ri/handle/ri/13251
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.ez10.periodicos.capes.gov.br/10.1016/j.theochem.2006.08.022
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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