Mostrar el registro sencillo del ítem
dc.contributor.author
Fernandez, Ariel
dc.date.available
2017-07-12T15:58:01Z
dc.date.issued
2011-06
dc.identifier.citation
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
dc.identifier.issn
1751-8113
dc.identifier.uri
http://hdl.handle.net/11336/20224
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
IOP Publishing
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Variational Mechanics
dc.subject
Interfacial Water
dc.subject.classification
Matemática Aplicada
dc.subject.classification
Matemáticas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Variational mechanics of water at biological interfaces
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-07-12T13:19:09Z
dc.journal.volume
44
dc.journal.number
29
dc.journal.pagination
1-9; 292001
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
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. University Of Chicago; Estados Unidos
dc.journal.title
Journal of Physics A: Mathematical And Theoretical
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/1751-8121/44/29/292001
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1088/1751-8113/44/29/292001
Archivos asociados