Browsing Mathematical Modelling with Multidisciplinary Applications (M3A) by Author "Mujika, J.I."

Now showing items 1-2 of 2

Combining stochastic and deterministic approaches within high efficiency molecular simulations

Escribano, B.; Akhmatskaya, E.; Mujika, J.I. (2013-12-31)

Generalized Shadow Hybrid Monte Carlo (GSHMC) is a method for molecular simulations that rigorously alternates Monte Carlo sampling from a canonical ensemble with integration of trajectories using Molecular Dynamics (MD). ...
Molecular dynamics simulations of iron- and aluminum-loaded serum transferrin: Protonation of tyr188 is necessary to prompt metal release

Mujika, J.I.; Escribano, B.; Akhmatskaya, E.; Ugalde, J.M.; Lopez, X. (2012-12-31)

Serum transferrin (sTf) carries iron in blood serum and delivers it into cells by receptor-mediated endocytosis. The protein can also bind other metals, including aluminum. The crystal structures of the metal-free and ...