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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