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Modelling and Simulation in Life and Material Sciences

Large scale simulation of Aluminum-Serum transferrin complexes

Bruno Escribano

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This project was done in collaboration with J. Ugalde, X. Lopez and J.I. Mujika, University of the Basque Country, Spain. Simulation and video created by Bruno Escribano and Elena Akhmatskaya.

Serum Transferrin controls the level of free metals (Fe, Al) in physiological fluids by capturing and transporting them to/from cells. This study shows the mechanism of binding and release of Aluminum by serum Transferrin using MD and GSHMC methods[1]. Both methods accurately reproduced the protein unfolding and metal release but our GSHMC method saved over half of the computational time.

[1] Mujika J.I., Escribano B., Akhmatskaya E., Ugalde J.M., Lopez X. Molecular Dynamics Simulations of Iron and Aluminum Loaded Serum Transferrin: Protonation of Tyr188 is Necessary to Prompt the Metal Release Biochemistry 51 (2012) 7017–7027

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Eusko Jaurlaritza - Gobierno Vasco ikerbasque - Basque Foundation for Science Bizkaia xede. Bizkaiko Foru Aldundia innobasque - Agencia vasca de la innovación Universidad del PaÃŒs Vasco (UPV/EHU)