Structural characterization of the (MeSH) 4 potential energy surface

A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogenbonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels -- The geometric motifs observed are somewhat similar to those encountered for the methanol tet...

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Autores:
Guerra Tamayo, Doris Lucía
Restrepo Cossio, Albeiro Alonso
Gómez Maya, Sara Luz
David Caro, Jorge León
Tipo de recurso:
Fecha de publicación:
2013
Institución:
Universidad EAFIT
Repositorio:
Repositorio EAFIT
Idioma:
eng
OAI Identifier:
oai:repository.eafit.edu.co:10784/5008
Acceso en línea:
http://hdl.handle.net/10784/5008
Palabra clave:
ISOMERÍA
ENLACES DE HIDRÓGENO
ASOCIACIÓN MOLECULAR
METIONINA
ALGORITMOS GENÉTICOS
INTERACCIONES DÉBILES
MOLÉCULAS
Isomerism
Hydrogen bonding
Molecular association
Methionine
Genetic algorithms
Weak interactions
Molecules
Metanotiol
Optimización estocástica
Rights
License
Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.php
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spelling 2015-02-20T15:39:12Z2013-01-102015-02-20T15:39:12Z1610-2940http://hdl.handle.net/10784/5008A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogenbonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels -- The geometric motifs observed are somewhat similar to those encountered for the methanol tetramer, but the interactions responsible for cluster stabilization are quite different in origin -- Cluster stabilization is not related to the number of hydrogen bonds -- Two distinct, well-defined types of hydrogen bonds scattered over a wide range of distances are predictedengSpringer-VerlagJournal of Molecular Modelinghttp://doi.org/10.1007/s00894-013-1765-4Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.phpAcceso restringidohttp://purl.org/coar/access_right/c_16ecStructural characterization of the (MeSH) 4 potential energy surfacearticleinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionpublishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1ISOMERÍAENLACES DE HIDRÓGENOASOCIACIÓN MOLECULARMETIONINAALGORITMOS GENÉTICOSINTERACCIONES DÉBILESMOLÉCULASIsomerismHydrogen bondingMolecular associationMethionineGenetic algorithmsWeak interactionsMoleculesMetanotiolOptimización estocásticaUniversidad EAFIT. Departamento de Ciencias BásicasJorge León David Caro (jdavidca@eafit.edu.co)Guerra Tamayo, Doris LucíaRestrepo Cossio, Albeiro AlonsoGómez Maya, Sara LuzDavid Caro, Jorge LeónElectromagnetismo Aplicado (Gema)Journal of Molecular ModelingLICENSElicense.txtlicense.txttext/plain; charset=utf-82556https://repository.eafit.edu.co/bitstreams/d9360a65-7892-4578-a828-9b8e897ea822/download76025f86b095439b7ac65b367055d40cMD51ORIGINALstructural_characterization_of_the_(MeSH)4_potential_energy_surface.pdfstructural_characterization_of_the_(MeSH)4_potential_energy_surface.pdfapplication/pdf842957https://repository.eafit.edu.co/bitstreams/ae441256-1dcf-45c5-ae16-a3466dc66918/download272f03cc6b15644edba1b35052ca402bMD52s00894-013-1765-4.pdfs00894-013-1765-4.pdfapplication/pdf842957https://repository.eafit.edu.co/bitstreams/c5351395-8ce1-475d-9a13-950cf87d96f5/download272f03cc6b15644edba1b35052ca402bMD5310784/5008oai:repository.eafit.edu.co:10784/50082022-08-26 17:23:35.935restrictedhttps://repository.eafit.edu.coRepositorio Institucional Universidad EAFITrepositorio@eafit.edu.co
dc.title.eng.fl_str_mv Structural characterization of the (MeSH) 4 potential energy surface
title Structural characterization of the (MeSH) 4 potential energy surface
spellingShingle Structural characterization of the (MeSH) 4 potential energy surface
ISOMERÍA
ENLACES DE HIDRÓGENO
ASOCIACIÓN MOLECULAR
METIONINA
ALGORITMOS GENÉTICOS
INTERACCIONES DÉBILES
MOLÉCULAS
Isomerism
Hydrogen bonding
Molecular association
Methionine
Genetic algorithms
Weak interactions
Molecules
Metanotiol
Optimización estocástica
title_short Structural characterization of the (MeSH) 4 potential energy surface
title_full Structural characterization of the (MeSH) 4 potential energy surface
title_fullStr Structural characterization of the (MeSH) 4 potential energy surface
title_full_unstemmed Structural characterization of the (MeSH) 4 potential energy surface
title_sort Structural characterization of the (MeSH) 4 potential energy surface
dc.creator.fl_str_mv Guerra Tamayo, Doris Lucía
Restrepo Cossio, Albeiro Alonso
Gómez Maya, Sara Luz
David Caro, Jorge León
dc.contributor.department.none.fl_str_mv Universidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.eafitauthor.spa.fl_str_mv Jorge León David Caro (jdavidca@eafit.edu.co)
dc.contributor.author.none.fl_str_mv Guerra Tamayo, Doris Lucía
Restrepo Cossio, Albeiro Alonso
Gómez Maya, Sara Luz
David Caro, Jorge León
dc.contributor.researchgroup.spa.fl_str_mv Electromagnetismo Aplicado (Gema)
dc.subject.lemb.spa.fl_str_mv ISOMERÍA
ENLACES DE HIDRÓGENO
ASOCIACIÓN MOLECULAR
METIONINA
ALGORITMOS GENÉTICOS
INTERACCIONES DÉBILES
MOLÉCULAS
topic ISOMERÍA
ENLACES DE HIDRÓGENO
ASOCIACIÓN MOLECULAR
METIONINA
ALGORITMOS GENÉTICOS
INTERACCIONES DÉBILES
MOLÉCULAS
Isomerism
Hydrogen bonding
Molecular association
Methionine
Genetic algorithms
Weak interactions
Molecules
Metanotiol
Optimización estocástica
dc.subject.keyword.eng.fl_str_mv Isomerism
Hydrogen bonding
Molecular association
Methionine
Genetic algorithms
Weak interactions
Molecules
dc.subject.keyword.spa.fl_str_mv Metanotiol
Optimización estocástica
description A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogenbonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels -- The geometric motifs observed are somewhat similar to those encountered for the methanol tetramer, but the interactions responsible for cluster stabilization are quite different in origin -- Cluster stabilization is not related to the number of hydrogen bonds -- Two distinct, well-defined types of hydrogen bonds scattered over a wide range of distances are predicted
publishDate 2013
dc.date.issued.none.fl_str_mv 2013-01-10
dc.date.available.none.fl_str_mv 2015-02-20T15:39:12Z
dc.date.accessioned.none.fl_str_mv 2015-02-20T15:39:12Z
dc.type.eng.fl_str_mv article
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
publishedVersion
dc.type.coarversion.fl_str_mv http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_6501
http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.local.spa.fl_str_mv Artículo
status_str publishedVersion
dc.identifier.issn.spa.fl_str_mv 1610-2940
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/10784/5008
identifier_str_mv 1610-2940
url http://hdl.handle.net/10784/5008
dc.language.iso.eng.fl_str_mv eng
language eng
dc.relation.ispartof.spa.fl_str_mv Journal of Molecular Modeling
dc.relation.uri.none.fl_str_mv http://doi.org/10.1007/s00894-013-1765-4
dc.rights.spa.fl_str_mv Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.php
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_16ec
dc.rights.local.spa.fl_str_mv Acceso restringido
rights_invalid_str_mv Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.php
Acceso restringido
http://purl.org/coar/access_right/c_16ec
dc.publisher.spa.fl_str_mv Springer-Verlag
institution Universidad EAFIT
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repository.name.fl_str_mv Repositorio Institucional Universidad EAFIT
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