1. Theoretical study on the activation mechanism of AMP-kinase by means of Molecular Dynamics Simulations
- Author
-
Estarellas, C., Leal Moraes, G., Castro Villalba, Antonio, Lameira, J., Bidon-Chanal, A., and Luque, F. J.
- Subjects
Supercomputadors ,Mitogen-activated protein kinases -- Computer simulation ,High performance computing ,Proteïnes quinases activades per mitògens -- Simulació per ordinador ,Supercomputers ,Informàtica::Arquitectura de computadors [Àrees temàtiques de la UPC] ,Càlcul intensiu (Informàtica) ,Enginyeria química::Química orgànica::Bioquímica [Àrees temàtiques de la UPC] - 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.
- Published
- 2015