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Theoretical study on the activation mechanism of AMP-kinase by means of Molecular Dynamics Simulations
dc.contributor.author | Estarellas, C. |
dc.contributor.author | Leal Moraes, G. |
dc.contributor.author | Castro Villalba, Antonio |
dc.contributor.author | Lameira, J. |
dc.contributor.author | Bidon-Chanal, A. |
dc.contributor.author | Luque, F. J. |
dc.date.accessioned | 2015-06-04T13:53:57Z |
dc.date.available | 2015-06-04T13:53:57Z |
dc.date.issued | 2015-05-05 |
dc.identifier.citation | Estarellas, 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.identifier.uri | http://hdl.handle.net/2099/16583 |
dc.description.abstract | Mammalian 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.extent | 2 p. |
dc.language.iso | eng |
dc.publisher | Barcelona Supercomputing Center |
dc.relation.ispartof | BSC Doctoral Symposium (2nd: 2015: Barcelona) |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Informàtica::Arquitectura de computadors |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química::Química orgànica::Bioquímica |
dc.subject.lcsh | High performance computing |
dc.subject.lcsh | Supercomputers |
dc.subject.lcsh | Mitogen-activated protein kinases -- Computer simulation |
dc.title | Theoretical study on the activation mechanism of AMP-kinase by means of Molecular Dynamics Simulations |
dc.type | Conference report |
dc.subject.lemac | Càlcul intensiu (Informàtica) |
dc.subject.lemac | Supercomputadors |
dc.subject.lemac | Proteïnes quinases activades per mitògens -- Simulació per ordinador |
dc.rights.access | Open Access |
local.citation.author | Estarellas, C.; Leal Moraes, G.; Castro Villalba, Antonio; Lameira, J.; Bidon-Chanal, A.; Luque, F. J. |
local.citation.pubplace | Barcelona |
local.citation.publicationName | BSC Doctoral Symposium (2nd: 2015: Barcelona) |
local.citation.startingPage | 132 |
local.citation.endingPage | 133 |
local.citation.edition | 2nd |