Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas

Detalhes bibliográficos
Autor(a) principal: Soares,Thereza A.
Data de Publicação: 2004
Outros Autores: Ferreira,Ricardo
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000400019
Resumo: The ability of biomolecules to catalyze chemical reactions is due chiefly to their sensitivity to variations of the pH in the surrounding environment. The reason for this is that they are made up of chemical groups whose ionization states are modulated by pH changes that are of the order of 0.4 units. The determination of the protonation states of such chemical groups as a function of conformation of the biomolecule and the pH of the environment can be useful in the elucidation of important biological processes from enzymatic catalysis to protein folding and molecular recognition. In the past 15 years, the theory of Poisson-Boltzmann has been successfully used to estimate the pKa of ionizable sites in proteins yielding results, which may differ by 0.1 unit from the experimental values. In this study, we review the theory of Poisson-Boltzmann under the perspective of its application to the calculation of pKa in proteins.
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spelling Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínasnon-linear Poisson-Boltzmann equationpKa calculationselectrostatics in proteinsThe ability of biomolecules to catalyze chemical reactions is due chiefly to their sensitivity to variations of the pH in the surrounding environment. The reason for this is that they are made up of chemical groups whose ionization states are modulated by pH changes that are of the order of 0.4 units. The determination of the protonation states of such chemical groups as a function of conformation of the biomolecule and the pH of the environment can be useful in the elucidation of important biological processes from enzymatic catalysis to protein folding and molecular recognition. In the past 15 years, the theory of Poisson-Boltzmann has been successfully used to estimate the pKa of ionizable sites in proteins yielding results, which may differ by 0.1 unit from the experimental values. In this study, we review the theory of Poisson-Boltzmann under the perspective of its application to the calculation of pKa in proteins.Sociedade Brasileira de Química2004-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000400019Química Nova v.27 n.4 2004reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422004000400019info:eu-repo/semantics/openAccessSoares,Thereza A.Ferreira,Ricardopor2004-07-31T00:00:00Zoai:scielo:S0100-40422004000400019Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2004-07-31T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas
title Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas
spellingShingle Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas
Soares,Thereza A.
non-linear Poisson-Boltzmann equation
pKa calculations
electrostatics in proteins
title_short Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas
title_full Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas
title_fullStr Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas
title_full_unstemmed Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas
title_sort Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas
author Soares,Thereza A.
author_facet Soares,Thereza A.
Ferreira,Ricardo
author_role author
author2 Ferreira,Ricardo
author2_role author
dc.contributor.author.fl_str_mv Soares,Thereza A.
Ferreira,Ricardo
dc.subject.por.fl_str_mv non-linear Poisson-Boltzmann equation
pKa calculations
electrostatics in proteins
topic non-linear Poisson-Boltzmann equation
pKa calculations
electrostatics in proteins
description The ability of biomolecules to catalyze chemical reactions is due chiefly to their sensitivity to variations of the pH in the surrounding environment. The reason for this is that they are made up of chemical groups whose ionization states are modulated by pH changes that are of the order of 0.4 units. The determination of the protonation states of such chemical groups as a function of conformation of the biomolecule and the pH of the environment can be useful in the elucidation of important biological processes from enzymatic catalysis to protein folding and molecular recognition. In the past 15 years, the theory of Poisson-Boltzmann has been successfully used to estimate the pKa of ionizable sites in proteins yielding results, which may differ by 0.1 unit from the experimental values. In this study, we review the theory of Poisson-Boltzmann under the perspective of its application to the calculation of pKa in proteins.
publishDate 2004
dc.date.none.fl_str_mv 2004-08-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
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dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000400019
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000400019
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422004000400019
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.27 n.4 2004
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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