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dc.contributor.authorEstarellas, C.
dc.contributor.authorLeal Moraes, G.
dc.contributor.authorCastro Villalba, Antonio
dc.contributor.authorLameira, J.
dc.contributor.authorBidon-Chanal, A.
dc.contributor.authorLuque, F. J.
dc.identifier.citationEstarellas, C. [et al.]. Theoretical study on the activation mechanism of AMP-kinase by means of Molecular Dynamics Simulations. A: "BSC Doctoral Symposium (2nd: 2015: Barcelona)". 2nd ed. Barcelona: Barcelona Supercomputing Center, 2015, p. 132-133.
dc.description.abstractMammalian AMP-activated protein kinase (AMPK) is a Ser108/Thr132 heterotrimeric enzyme complex (one catalytic subunit a and two regulatory subunits b and g) with a key role as sensor in the cellular energy homeostasis. This function confers AMPK a major role in numerous metabolic disorders, such as type 2 diabetes, obesity and cancer, and explains the progressive interest as a therapeutic target. AMPK is regulated by several mechanisms including indirect and direct activators, which show clear specificity by a particular subunit. We have carried out a series of molecular dynamic simulations of the apo and holo forms of AMPK to gain insight into the mechanism of AMPK activation.
dc.format.extent2 p.
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofBSC Doctoral Symposium (2nd: 2015: Barcelona)
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.subjectÀrees temàtiques de la UPC::Informàtica::Arquitectura de computadors
dc.subjectÀrees temàtiques de la UPC::Enginyeria química::Química orgànica::Bioquímica
dc.subject.lcshHigh performance computing
dc.subject.lcshMitogen-activated protein kinases -- Computer simulation
dc.titleTheoretical study on the activation mechanism of AMP-kinase by means of Molecular Dynamics Simulations
dc.typeConference report
dc.subject.lemacCàlcul intensiu (Informàtica)
dc.subject.lemacProteïnes quinases activades per mitògens -- Simulació per ordinador
dc.rights.accessOpen Access
upcommons.citation.authorEstarellas, C.; Leal Moraes, G.; Castro Villalba, Antonio; Lameira, J.; Bidon-Chanal, A.; Luque, F. J.
upcommons.citation.publicationNameBSC Doctoral Symposium (2nd: 2015: Barcelona)

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