Thermodynamic study of asparagine and glycyl-asparagine using computational methods

Detalhes bibliográficos
Autor(a) principal: Kiani,Farhoush
Data de Publicação: 2015
Outros Autores: Behzadi,Hannaneh, Koohyar,Fardad
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Archives of Biology and Technology
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132015000300477
Resumo: This work aimed to develop an ab initio procedure for accurately calculating pKa values and applied it to study the acidity of asparagine and glycyl-asparagine. DFT methods with B3LYP composed by 6-31+G(d) basis set were applied for calculating the acidic dissociation constant of asparagine and glycyl-asparagine. The formation of intermolecular hydrogen bonds between the available species and water was analyzed using Tomasi,s method. Results showed that in alkaline solutions, the cation, anion and neutral species of asparagine and glycyl-asparagine were solvated with one, two, three and four molecules of water, respectively. There was an excellent similarity between the experimentally attained pKavalues and the theoretically ones in this work.
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spelling Thermodynamic study of asparagine and glycyl-asparagine using computational methodsDissociation constantDFTAb initioatomic chargeasparaginecationThis work aimed to develop an ab initio procedure for accurately calculating pKa values and applied it to study the acidity of asparagine and glycyl-asparagine. DFT methods with B3LYP composed by 6-31+G(d) basis set were applied for calculating the acidic dissociation constant of asparagine and glycyl-asparagine. The formation of intermolecular hydrogen bonds between the available species and water was analyzed using Tomasi,s method. Results showed that in alkaline solutions, the cation, anion and neutral species of asparagine and glycyl-asparagine were solvated with one, two, three and four molecules of water, respectively. There was an excellent similarity between the experimentally attained pKavalues and the theoretically ones in this work.Instituto de Tecnologia do Paraná - Tecpar2015-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132015000300477Brazilian Archives of Biology and Technology v.58 n.3 2015reponame:Brazilian Archives of Biology and Technologyinstname:Instituto de Tecnologia do Paraná (Tecpar)instacron:TECPAR10.1590/S1516-8913201500424info:eu-repo/semantics/openAccessKiani,FarhoushBehzadi,HannanehKoohyar,Fardadeng2015-10-08T00:00:00Zoai:scielo:S1516-89132015000300477Revistahttps://www.scielo.br/j/babt/https://old.scielo.br/oai/scielo-oai.phpbabt@tecpar.br||babt@tecpar.br1678-43241516-8913opendoar:2015-10-08T00:00Brazilian Archives of Biology and Technology - Instituto de Tecnologia do Paraná (Tecpar)false
dc.title.none.fl_str_mv Thermodynamic study of asparagine and glycyl-asparagine using computational methods
title Thermodynamic study of asparagine and glycyl-asparagine using computational methods
spellingShingle Thermodynamic study of asparagine and glycyl-asparagine using computational methods
Kiani,Farhoush
Dissociation constant
DFT
Ab initio
atomic charge
asparagine
cation
title_short Thermodynamic study of asparagine and glycyl-asparagine using computational methods
title_full Thermodynamic study of asparagine and glycyl-asparagine using computational methods
title_fullStr Thermodynamic study of asparagine and glycyl-asparagine using computational methods
title_full_unstemmed Thermodynamic study of asparagine and glycyl-asparagine using computational methods
title_sort Thermodynamic study of asparagine and glycyl-asparagine using computational methods
author Kiani,Farhoush
author_facet Kiani,Farhoush
Behzadi,Hannaneh
Koohyar,Fardad
author_role author
author2 Behzadi,Hannaneh
Koohyar,Fardad
author2_role author
author
dc.contributor.author.fl_str_mv Kiani,Farhoush
Behzadi,Hannaneh
Koohyar,Fardad
dc.subject.por.fl_str_mv Dissociation constant
DFT
Ab initio
atomic charge
asparagine
cation
topic Dissociation constant
DFT
Ab initio
atomic charge
asparagine
cation
description This work aimed to develop an ab initio procedure for accurately calculating pKa values and applied it to study the acidity of asparagine and glycyl-asparagine. DFT methods with B3LYP composed by 6-31+G(d) basis set were applied for calculating the acidic dissociation constant of asparagine and glycyl-asparagine. The formation of intermolecular hydrogen bonds between the available species and water was analyzed using Tomasi,s method. Results showed that in alkaline solutions, the cation, anion and neutral species of asparagine and glycyl-asparagine were solvated with one, two, three and four molecules of water, respectively. There was an excellent similarity between the experimentally attained pKavalues and the theoretically ones in this work.
publishDate 2015
dc.date.none.fl_str_mv 2015-06-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132015000300477
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132015000300477
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S1516-8913201500424
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Instituto de Tecnologia do Paraná - Tecpar
publisher.none.fl_str_mv Instituto de Tecnologia do Paraná - Tecpar
dc.source.none.fl_str_mv Brazilian Archives of Biology and Technology v.58 n.3 2015
reponame:Brazilian Archives of Biology and Technology
instname:Instituto de Tecnologia do Paraná (Tecpar)
instacron:TECPAR
instname_str Instituto de Tecnologia do Paraná (Tecpar)
instacron_str TECPAR
institution TECPAR
reponame_str Brazilian Archives of Biology and Technology
collection Brazilian Archives of Biology and Technology
repository.name.fl_str_mv Brazilian Archives of Biology and Technology - Instituto de Tecnologia do Paraná (Tecpar)
repository.mail.fl_str_mv babt@tecpar.br||babt@tecpar.br
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