Group contributions to the solvation free energy from MST continuum calculations

Detalhes bibliográficos
Autor(a) principal: Soteras,Ignacio
Data de Publicação: 2004
Outros Autores: Morreale,Antonio, López,José María, Orozco,Modesto, Luque,F. Javier
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Physics
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100008
Resumo: Group contributions to the free energy of solvation in water and octanol as well as to the octanol/water partition coefficient have been determined from Miertus-Scrocco-Tomasi continuum calculations. Particular attention is paid to the influence exerted by the procedure used to carry out the charge normalization in the MST model, as well as to the formalism of the partitioning scheme. A good agreement is found between the group contributions calculated by using different charge normalization and partitioning schemes in a series of structurally related drug-like molecule. Finally, the transferability of the group contributions determined for common chemical fragments along the series of molecules is discussed.
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spelling Group contributions to the solvation free energy from MST continuum calculationsGroup contributions to the free energy of solvation in water and octanol as well as to the octanol/water partition coefficient have been determined from Miertus-Scrocco-Tomasi continuum calculations. Particular attention is paid to the influence exerted by the procedure used to carry out the charge normalization in the MST model, as well as to the formalism of the partitioning scheme. A good agreement is found between the group contributions calculated by using different charge normalization and partitioning schemes in a series of structurally related drug-like molecule. Finally, the transferability of the group contributions determined for common chemical fragments along the series of molecules is discussed.Sociedade Brasileira de Física2004-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100008Brazilian Journal of Physics v.34 n.1 2004reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332004000100008info:eu-repo/semantics/openAccessSoteras,IgnacioMorreale,AntonioLópez,José MaríaOrozco,ModestoLuque,F. Javiereng2004-04-27T00:00:00Zoai:scielo:S0103-97332004000100008Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2004-04-27T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false
dc.title.none.fl_str_mv Group contributions to the solvation free energy from MST continuum calculations
title Group contributions to the solvation free energy from MST continuum calculations
spellingShingle Group contributions to the solvation free energy from MST continuum calculations
Soteras,Ignacio
title_short Group contributions to the solvation free energy from MST continuum calculations
title_full Group contributions to the solvation free energy from MST continuum calculations
title_fullStr Group contributions to the solvation free energy from MST continuum calculations
title_full_unstemmed Group contributions to the solvation free energy from MST continuum calculations
title_sort Group contributions to the solvation free energy from MST continuum calculations
author Soteras,Ignacio
author_facet Soteras,Ignacio
Morreale,Antonio
López,José María
Orozco,Modesto
Luque,F. Javier
author_role author
author2 Morreale,Antonio
López,José María
Orozco,Modesto
Luque,F. Javier
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Soteras,Ignacio
Morreale,Antonio
López,José María
Orozco,Modesto
Luque,F. Javier
description Group contributions to the free energy of solvation in water and octanol as well as to the octanol/water partition coefficient have been determined from Miertus-Scrocco-Tomasi continuum calculations. Particular attention is paid to the influence exerted by the procedure used to carry out the charge normalization in the MST model, as well as to the formalism of the partitioning scheme. A good agreement is found between the group contributions calculated by using different charge normalization and partitioning schemes in a series of structurally related drug-like molecule. Finally, the transferability of the group contributions determined for common chemical fragments along the series of molecules is discussed.
publishDate 2004
dc.date.none.fl_str_mv 2004-03-01
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=S0103-97332004000100008
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100008
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-97332004000100008
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 Física
publisher.none.fl_str_mv Sociedade Brasileira de Física
dc.source.none.fl_str_mv Brazilian Journal of Physics v.34 n.1 2004
reponame:Brazilian Journal of Physics
instname:Sociedade Brasileira de Física (SBF)
instacron:SBF
instname_str Sociedade Brasileira de Física (SBF)
instacron_str SBF
institution SBF
reponame_str Brazilian Journal of Physics
collection Brazilian Journal of Physics
repository.name.fl_str_mv Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)
repository.mail.fl_str_mv sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br
_version_ 1754734860501516288

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