Molecular Dynamics Simulations

Uncovering the mechanism of action of a transporter by massively parallel molecular simulations

LEAD PI: Prof. Paolo Carloni

CO PI: Prof. Christoph Fahlke

Website: https://www.fz-juelich.de/en/ias/ias-5/ 

Glutamate is the major excitatory neurotransmitter in the mammalian brain. It is released by the presynaptic nerve terminal via exocytosis. Glutamatergic synaptic transmission is thus based on effective and selective glutamate accumulation by vesicular glutamate transporters (VGLUTs). VGLUTs are complex multifunctional transport proteins, whose functions have remained insufficiently understood.

Here, the PhD student will employ the massively scalable QM/MM interface MiMiC (https://mimic-project.org/en/latest/), developed in Juelich along with a consortium of European Universities, to understand how VGLUTs harness proton gradients. For applications fo MiMiC, see doi:10.1021/jacs.9b13588 and doi:10.1021/acs.jpclett.1c00361.

We are looking for highly motivated PhD  student with a strong interest in molecular simulations, biophysics and high-performance computing.