Variational mechanics of water at biological interfaces

Autores
Fernandez, Ariel
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A variational principle governing nanoscale water configurations at biological interfaces is derived. The underlying functional determines a scalar field g=g(r) indicating the expected hydrogen-bond coordination of water at position r, and includes an elastic term to penalize local coordination losses. The minimization of interfacial free energy implies that g must obey a Poisson-type equation with Dirichlet boundary conditions. The equation is integrated and the specialization of the treatment to protein-water interfaces enables the determination of protein complexation propensities and the identification of protein binding sites and binding hot spots.
Fil: Fernandez, Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Saavedra 15. Instituto Argentino de Matemática Alberto Calderon; Argentina. University Of Chicago; Estados Unidos
Materia
Variational Mechanics
Interfacial Water
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/20224
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/20224
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Variational mechanics of water at biological interfacesFernandez, ArielVariational MechanicsInterfacial Waterhttps://purl.org/becyt/ford/1.1https://purl.org/becyt/ford/1A variational principle governing nanoscale water configurations at biological interfaces is derived. The underlying functional determines a scalar field g=g(r) indicating the expected hydrogen-bond coordination of water at position r, and includes an elastic term to penalize local coordination losses. The minimization of interfacial free energy implies that g must obey a Poisson-type equation with Dirichlet boundary conditions. The equation is integrated and the specialization of the treatment to protein-water interfaces enables the determination of protein complexation propensities and the identification of protein binding sites and binding hot spots.Fil: Fernandez, Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Saavedra 15. Instituto Argentino de Matemática Alberto Calderon; Argentina. University Of Chicago; Estados UnidosIOP Publishing2011-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/20224Fernandez, Ariel; Variational mechanics of water at biological interfaces; IOP Publishing; Journal of Physics A: Mathematical And Theoretical; 44; 29; 6-2011; 1-9; 2920011751-8113CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/1751-8121/44/29/292001info:eu-repo/semantics/altIdentifier/doi/10.1088/1751-8113/44/29/292001info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:43:54Zoai:ri.conicet.gov.ar:11336/20224instacron: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:34982025-10-15 15:43:54.487CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Variational mechanics of water at biological interfaces
title Variational mechanics of water at biological interfaces
spellingShingle Variational mechanics of water at biological interfaces
Fernandez, Ariel
Variational Mechanics
Interfacial Water
title_short Variational mechanics of water at biological interfaces
title_full Variational mechanics of water at biological interfaces
title_fullStr Variational mechanics of water at biological interfaces
title_full_unstemmed Variational mechanics of water at biological interfaces
title_sort Variational mechanics of water at biological interfaces
dc.creator.none.fl_str_mv Fernandez, Ariel
author Fernandez, Ariel
author_facet Fernandez, Ariel
author_role author
dc.subject.none.fl_str_mv Variational Mechanics
Interfacial Water
topic Variational Mechanics
Interfacial Water
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.1
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A variational principle governing nanoscale water configurations at biological interfaces is derived. The underlying functional determines a scalar field g=g(r) indicating the expected hydrogen-bond coordination of water at position r, and includes an elastic term to penalize local coordination losses. The minimization of interfacial free energy implies that g must obey a Poisson-type equation with Dirichlet boundary conditions. The equation is integrated and the specialization of the treatment to protein-water interfaces enables the determination of protein complexation propensities and the identification of protein binding sites and binding hot spots.
Fil: Fernandez, Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Saavedra 15. Instituto Argentino de Matemática Alberto Calderon; Argentina. University Of Chicago; Estados Unidos
description A variational principle governing nanoscale water configurations at biological interfaces is derived. The underlying functional determines a scalar field g=g(r) indicating the expected hydrogen-bond coordination of water at position r, and includes an elastic term to penalize local coordination losses. The minimization of interfacial free energy implies that g must obey a Poisson-type equation with Dirichlet boundary conditions. The equation is integrated and the specialization of the treatment to protein-water interfaces enables the determination of protein complexation propensities and the identification of protein binding sites and binding hot spots.
publishDate 2011
dc.date.none.fl_str_mv 2011-06
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/11336/20224
Fernandez, Ariel; Variational mechanics of water at biological interfaces; IOP Publishing; Journal of Physics A: Mathematical And Theoretical; 44; 29; 6-2011; 1-9; 292001
1751-8113
CONICET Digital
CONICET
url http://hdl.handle.net/11336/20224
identifier_str_mv Fernandez, Ariel; Variational mechanics of water at biological interfaces; IOP Publishing; Journal of Physics A: Mathematical And Theoretical; 44; 29; 6-2011; 1-9; 292001
1751-8113
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/1751-8121/44/29/292001
info:eu-repo/semantics/altIdentifier/doi/10.1088/1751-8113/44/29/292001
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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 13.22299

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