Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes

Autores
Blanco, Pablo M.; Narambuena, Claudio Fabian; Madurga, Sergio; Mas, Francesc; Garcés, Josep L.
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This article reviews the state of the art of the studies on charge regulation (CR) effects in flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of ionization and conformational degrees of freedom. After introducing the necessary fundamental concepts, some unconventional aspects of the the physical chemistry of FWPE are discussed. These aspects are: (i) the extension of statistical mechanics techniques to include ionization equilibria and, in particular, the use of the recently proposed Site Binding-Rotational Isomeric State (SBRIS) model, which allows the calculation of ionization and conformational properties on the same foot; (ii) the recent progresses in the inclusion of proton equilibria in computer simulations; (iii) the possibility of mechanically induced CR in the stretching of FWPE; (iv) the non-trivial adsorption of FWPE on ionized surfaces with the same charge sign as the PE (the so-called “wrong side” of the isoelectric point); (v) the influence of macromolecular crowding on CR.
Fil: Blanco, Pablo M.. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Narambuena, Claudio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Madurga, Sergio. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Mas, Francesc. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Garcés, Josep L.. Universidad de Lleida; España
Materia
ACID–BASE EQUILIBRIA
ADSORPTION ON THE WRONG SIDE OF THE ISOELECTRIC POINT
CHARGE REGULATION
CONSTANT PH SIMULATION
MACROMOLECULAR CROWDING
SITE BINDING ROTATIONAL ISOMERIC STATE MODEL
TRANSFER MATRIX TECHNIQUES
WEAK POLYELECTROLYTE
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/227336
Acceder
id CONICETDig_9d2d507f051536f24fd88672e560bb1b
oai_identifier_str oai:ri.conicet.gov.ar:11336/227336
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Unusual Aspects of Charge Regulation in Flexible Weak PolyelectrolytesBlanco, Pablo M.Narambuena, Claudio FabianMadurga, SergioMas, FrancescGarcés, Josep L.ACID–BASE EQUILIBRIAADSORPTION ON THE WRONG SIDE OF THE ISOELECTRIC POINTCHARGE REGULATIONCONSTANT PH SIMULATIONMACROMOLECULAR CROWDINGSITE BINDING ROTATIONAL ISOMERIC STATE MODELTRANSFER MATRIX TECHNIQUESWEAK POLYELECTROLYTEhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1This article reviews the state of the art of the studies on charge regulation (CR) effects in flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of ionization and conformational degrees of freedom. After introducing the necessary fundamental concepts, some unconventional aspects of the the physical chemistry of FWPE are discussed. These aspects are: (i) the extension of statistical mechanics techniques to include ionization equilibria and, in particular, the use of the recently proposed Site Binding-Rotational Isomeric State (SBRIS) model, which allows the calculation of ionization and conformational properties on the same foot; (ii) the recent progresses in the inclusion of proton equilibria in computer simulations; (iii) the possibility of mechanically induced CR in the stretching of FWPE; (iv) the non-trivial adsorption of FWPE on ionized surfaces with the same charge sign as the PE (the so-called “wrong side” of the isoelectric point); (v) the influence of macromolecular crowding on CR.Fil: Blanco, Pablo M.. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; EspañaFil: Narambuena, Claudio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Madurga, Sergio. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; EspañaFil: Mas, Francesc. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; EspañaFil: Garcés, Josep L.. Universidad de Lleida; EspañaMDPI2023-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/227336Blanco, Pablo M.; Narambuena, Claudio Fabian; Madurga, Sergio; Mas, Francesc; Garcés, Josep L.; Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes; MDPI; Polymers; 15; 12; 6-2023; 1-422073-4360CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2073-4360/15/12/2680info:eu-repo/semantics/altIdentifier/doi/10.3390/polym15122680info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:58:01Zoai:ri.conicet.gov.ar:11336/227336instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:58:01.61CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
title Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
spellingShingle Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
Blanco, Pablo M.
ACID–BASE EQUILIBRIA
ADSORPTION ON THE WRONG SIDE OF THE ISOELECTRIC POINT
CHARGE REGULATION
CONSTANT PH SIMULATION
MACROMOLECULAR CROWDING
SITE BINDING ROTATIONAL ISOMERIC STATE MODEL
TRANSFER MATRIX TECHNIQUES
WEAK POLYELECTROLYTE
title_short Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
title_full Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
title_fullStr Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
title_full_unstemmed Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
title_sort Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
dc.creator.none.fl_str_mv Blanco, Pablo M.
Narambuena, Claudio Fabian
Madurga, Sergio
Mas, Francesc
Garcés, Josep L.
author Blanco, Pablo M.
author_facet Blanco, Pablo M.
Narambuena, Claudio Fabian
Madurga, Sergio
Mas, Francesc
Garcés, Josep L.
author_role author
author2 Narambuena, Claudio Fabian
Madurga, Sergio
Mas, Francesc
Garcés, Josep L.
author2_role author
author
author
author
dc.subject.none.fl_str_mv ACID–BASE EQUILIBRIA
ADSORPTION ON THE WRONG SIDE OF THE ISOELECTRIC POINT
CHARGE REGULATION
CONSTANT PH SIMULATION
MACROMOLECULAR CROWDING
SITE BINDING ROTATIONAL ISOMERIC STATE MODEL
TRANSFER MATRIX TECHNIQUES
WEAK POLYELECTROLYTE
topic ACID–BASE EQUILIBRIA
ADSORPTION ON THE WRONG SIDE OF THE ISOELECTRIC POINT
CHARGE REGULATION
CONSTANT PH SIMULATION
MACROMOLECULAR CROWDING
SITE BINDING ROTATIONAL ISOMERIC STATE MODEL
TRANSFER MATRIX TECHNIQUES
WEAK POLYELECTROLYTE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This article reviews the state of the art of the studies on charge regulation (CR) effects in flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of ionization and conformational degrees of freedom. After introducing the necessary fundamental concepts, some unconventional aspects of the the physical chemistry of FWPE are discussed. These aspects are: (i) the extension of statistical mechanics techniques to include ionization equilibria and, in particular, the use of the recently proposed Site Binding-Rotational Isomeric State (SBRIS) model, which allows the calculation of ionization and conformational properties on the same foot; (ii) the recent progresses in the inclusion of proton equilibria in computer simulations; (iii) the possibility of mechanically induced CR in the stretching of FWPE; (iv) the non-trivial adsorption of FWPE on ionized surfaces with the same charge sign as the PE (the so-called “wrong side” of the isoelectric point); (v) the influence of macromolecular crowding on CR.
Fil: Blanco, Pablo M.. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Narambuena, Claudio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Madurga, Sergio. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Mas, Francesc. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Garcés, Josep L.. Universidad de Lleida; España
description This article reviews the state of the art of the studies on charge regulation (CR) effects in flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of ionization and conformational degrees of freedom. After introducing the necessary fundamental concepts, some unconventional aspects of the the physical chemistry of FWPE are discussed. These aspects are: (i) the extension of statistical mechanics techniques to include ionization equilibria and, in particular, the use of the recently proposed Site Binding-Rotational Isomeric State (SBRIS) model, which allows the calculation of ionization and conformational properties on the same foot; (ii) the recent progresses in the inclusion of proton equilibria in computer simulations; (iii) the possibility of mechanically induced CR in the stretching of FWPE; (iv) the non-trivial adsorption of FWPE on ionized surfaces with the same charge sign as the PE (the so-called “wrong side” of the isoelectric point); (v) the influence of macromolecular crowding on CR.
publishDate 2023
dc.date.none.fl_str_mv 2023-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/227336
Blanco, Pablo M.; Narambuena, Claudio Fabian; Madurga, Sergio; Mas, Francesc; Garcés, Josep L.; Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes; MDPI; Polymers; 15; 12; 6-2023; 1-42
2073-4360
CONICET Digital
CONICET
url http://hdl.handle.net/11336/227336
identifier_str_mv Blanco, Pablo M.; Narambuena, Claudio Fabian; Madurga, Sergio; Mas, Francesc; Garcés, Josep L.; Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes; MDPI; Polymers; 15; 12; 6-2023; 1-42
2073-4360
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2073-4360/15/12/2680
info:eu-repo/semantics/altIdentifier/doi/10.3390/polym15122680
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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