Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas
Autor(a) principal: | |
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Data de Publicação: | 2004 |
Outros Autores: | |
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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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 |
status_str |
publishedVersion |
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 |
eu_rights_str_mv |
openAccess |
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 |
_version_ |
1750318103876599808 |