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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/227336
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:25:21Zoai: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:34982025-09-29 10:25:21.672CONICET 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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13.070432 |