Mostrar el registro sencillo del ítem
dc.contributor.author
Lucas, Maria
dc.contributor.author
Masone, Diego Fernando
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.contributor.author
Saen-oon, Suwipa
dc.contributor.author
Wallrapp, Frank
dc.contributor.author
Guallar, Victor
dc.date.available
2023-05-12T14:18:57Z
dc.date.issued
2012-09
dc.identifier.citation
Lucas, Maria; Masone, Diego Fernando; Saen-oon, Suwipa; Wallrapp, Frank; Guallar, Victor; Using QM/MM Methods for the Exploration of Electron Transfer Pathways; Bentham Science Publishers; Current Inorganic Chemistry; 2; 3; 9-2012; 263-272
dc.identifier.issn
1877-9441
dc.identifier.uri
http://hdl.handle.net/11336/197297
dc.description.abstract
Many proteins are known for their ability to perform several functions such as oxidation/reduction, gas transport or storage and electron transfer depending on the active site´s environment or on the available ligands. Consequently, the interest in an atomic (and electronic) description of these functions´ mechanism is very high. However, obtaining such detailed information is not a trivial task. The continued growth of computer power and the development of theoretical techniques, such as mixed quantum mechanics and molecular mechanics, permit the atomistic study of complex biological systems. Here, recent computational advances in protein electron transfer studies on our group are reviewed. We centered our attention on long distance electron transfer processes and the application of the QM/MM e-pathway method to protein systems.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Bentham Science Publishers
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ELECTRON
dc.subject
TRANSFER
dc.subject
PATHWAYS
dc.subject
QM/MM
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.title
Using QM/MM Methods for the Exploration of Electron Transfer Pathways
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-05-11T17:40:59Z
dc.journal.volume
2
dc.journal.number
3
dc.journal.pagination
263-272
dc.journal.pais
Estados Unidos
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.description.fil
Fil: Lucas, Maria. Barcelona Supercomputing Center; España
dc.description.fil
Fil: Masone, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina
dc.description.fil
Fil: Saen-oon, Suwipa. Barcelona Supercomputing Center; España
dc.description.fil
Fil: Wallrapp, Frank. Barcelona Supercomputing Center; España
dc.description.fil
Fil: Guallar, Victor. Barcelona Supercomputing Center; España
dc.journal.title
Current Inorganic Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.eurekaselect.com/article/45062
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.2174/1877944111202030263
Archivos asociados