Using QM/MM Methods for the Exploration of Electron Transfer Pathways

Autores
Lucas, Maria; Masone, Diego Fernando; Saen-oon, Suwipa; Wallrapp, Frank; Guallar, Victor
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Lucas, Maria. Barcelona Supercomputing Center; España
Fil: Masone, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina
Fil: Saen-oon, Suwipa. Barcelona Supercomputing Center; España
Fil: Wallrapp, Frank. Barcelona Supercomputing Center; España
Fil: Guallar, Victor. Barcelona Supercomputing Center; España
Materia
ELECTRON
TRANSFER
PATHWAYS
QM/MM
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:11336/197297
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/197297
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Using QM/MM Methods for the Exploration of Electron Transfer PathwaysLucas, MariaMasone, Diego FernandoSaen-oon, SuwipaWallrapp, FrankGuallar, VictorELECTRONTRANSFERPATHWAYSQM/MMhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Many 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.Fil: Lucas, Maria. Barcelona Supercomputing Center; EspañaFil: Masone, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; ArgentinaFil: Saen-oon, Suwipa. Barcelona Supercomputing Center; EspañaFil: Wallrapp, Frank. Barcelona Supercomputing Center; EspañaFil: Guallar, Victor. Barcelona Supercomputing Center; EspañaBentham Science Publishers2012-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/197297Lucas, 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; 263-2721877-9441CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.eurekaselect.com/article/45062info:eu-repo/semantics/altIdentifier/doi/10.2174/1877944111202030263info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:20:49Zoai:ri.conicet.gov.ar:11336/197297instacron: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:34982025-09-29 10:20:49.978CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Using QM/MM Methods for the Exploration of Electron Transfer Pathways
title Using QM/MM Methods for the Exploration of Electron Transfer Pathways
spellingShingle Using QM/MM Methods for the Exploration of Electron Transfer Pathways
Lucas, Maria
ELECTRON
TRANSFER
PATHWAYS
QM/MM
title_short Using QM/MM Methods for the Exploration of Electron Transfer Pathways
title_full Using QM/MM Methods for the Exploration of Electron Transfer Pathways
title_fullStr Using QM/MM Methods for the Exploration of Electron Transfer Pathways
title_full_unstemmed Using QM/MM Methods for the Exploration of Electron Transfer Pathways
title_sort Using QM/MM Methods for the Exploration of Electron Transfer Pathways
dc.creator.none.fl_str_mv Lucas, Maria
Masone, Diego Fernando
Saen-oon, Suwipa
Wallrapp, Frank
Guallar, Victor
author Lucas, Maria
author_facet Lucas, Maria
Masone, Diego Fernando
Saen-oon, Suwipa
Wallrapp, Frank
Guallar, Victor
author_role author
author2 Masone, Diego Fernando
Saen-oon, Suwipa
Wallrapp, Frank
Guallar, Victor
author2_role author
author
author
author
dc.subject.none.fl_str_mv ELECTRON
TRANSFER
PATHWAYS
QM/MM
topic ELECTRON
TRANSFER
PATHWAYS
QM/MM
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Lucas, Maria. Barcelona Supercomputing Center; España
Fil: Masone, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina
Fil: Saen-oon, Suwipa. Barcelona Supercomputing Center; España
Fil: Wallrapp, Frank. Barcelona Supercomputing Center; España
Fil: Guallar, Victor. Barcelona Supercomputing Center; España
description 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.
publishDate 2012
dc.date.none.fl_str_mv 2012-09
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/11336/197297
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
1877-9441
CONICET Digital
CONICET
url http://hdl.handle.net/11336/197297
identifier_str_mv 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
1877-9441
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.eurekaselect.com/article/45062
info:eu-repo/semantics/altIdentifier/doi/10.2174/1877944111202030263
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 Bentham Science Publishers
publisher.none.fl_str_mv Bentham Science Publishers
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
_version_ 1844614192631382016
score 13.070432

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