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dc.contributor.author
Fernandez, Ariel
dc.date.available
2017-06-28T18:31:41Z
dc.date.issued
2016-10
dc.identifier.citation
Fernandez, Ariel; Non-Debye frustrated hydration steers biomolecular association: interfacial tension for the drug designer; Wiley; FEBS Letters; 590; 20; 10-2016; 3481-3491
dc.identifier.issn
0014-5793
dc.identifier.uri
http://hdl.handle.net/11336/19012
dc.description.abstract
Many cellular functions involve the assembly of biomolecular complexes, a process mediated by water that gets displaced as subunits bind. This process affects water frustration, that is, the number of unmet hydrogen-bonding opportunities at the protein–water interface. By searching for least-frustrated aqueous interfaces, this study delineates the role of frustration in steering molecular assemblage. The search entails a trajectory sampling using a functional that measures the gradient of frustration and computing the resulting non-Debye electrostatics within relaxation times for coupled protein–water systems. The minimal frustration principle is validated against spectroscopic measurements of frustration-dependent dielectric relaxation, affinity scanning of protein–protein interfaces, and NMR-inferred association propensities of protein-complex intermediates. The methods are applied to drug design, revealing the targetable nature of the aqueous interface.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Interfase Acuosa
dc.subject
Biofísica
dc.subject
Diseño Racional de Terapias Moleculares
dc.subject
Calculo Variacional
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Non-Debye frustrated hydration steers biomolecular association: interfacial tension for the drug designer
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-06-26T19:51:38Z
dc.journal.volume
590
dc.journal.number
20
dc.journal.pagination
3481-3491
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Hoboken
dc.description.fil
Fil: Fernandez, Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Saavedra 15. Instituto Argentino de Matemática Alberto Calderon; Argentina. AF Innovation; Argentina
dc.journal.title
FEBS Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/1873-3468.12418
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/1873-3468.12418
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