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| Home > Publications database > Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters |
| Home > Publications database > Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters |
| Contribution to a book | FZJ-2026-02053 |
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2026
Elsevier
Amsterdam, London, Cambridge
ISBN: 978-0-443-26596-9
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Please use a persistent id in citations: doi:10.1016/B978-0-443-26596-9.00010-7
Abstract: Proton transfer (PT) plays a key role in the function of several transporters. Here, we report our recent quantum mechanics/molecular mechanics (QM/MM) studies of PT processes in two members of the solute carrier 17 family, the human vesicular glutamate transporter VGLUT2 and its bacterial homolog and the D-galactonate transporter (DgoT). Using molecular dynamics and enhanced sampling simulations based on our massively parallel QM/MM code (called MiMiC), we suggest a functional role for one of the glutamate residues buried in the VGLUT protein. We further propose that a PT between two residues (D46 and E133), required for our proposed mechanism of the functional cycle of DgoT, is energetically feasible. We anticipate that with the advent of modern supercomputers, including exascale machines, highly scalable codes such as MiMiC may become one of the standard approaches for investigating proton transport in proton-coupled transporters.
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