Venue: Frankfurt Institute for Advanced Studies, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main, Lecture Hall

On 15 December 2022, the 2nd Molecular modelling and simulation workshop within the frame of CMMS will take place. The public key note with the title "Computational microscopy of substrate binding in lipid transporters" will be given by Prof. Dr. Ahmad Reza Mehdipour of the Center for Molecular Modeling at Ghent University in Belgium.

Title:

Computational microscopy of substrate binding in lipid transporters  

Abstract:

Lipid transporters are integral membrane proteins and actively transport lipid molecules between the two leaflets of biological membranes. These proteins can move lipids between membranes via cavities that protect the lipids from the aqueous environment during transport. Several membrane protein families are involved in this process, comprising primary active transporters, namely ABC transporters and secondary active transporters from MATE and MFS families. Recently, we applied various computational tools, such as molecular docking and molecular dynamics simulations, to look at how these transporters recognize their substrates (1) and later how the binding process occurs (2,3). Using molecular dynamics simulations, we established different binding mechanisms that these transporters are employing to flip lipid and amphiphilic molecules depending on the substrates (2-4).  

1) Perez et al. Structure of outward-facing PglK and molecular dynamics of lipid-linked oligosaccharide recognition and translocation. Structure, 2019.

2) Lambert et al. Evidence for a trap-and-flip mechanism in a proton-dependent lipid transporter. Nat Commun, 2022.

3) Zakrzewska et al. Inward-facing conformation of a multidrug resistance MATE family transporter. PNAS, 2019.

4) Wu et al. Dissecting the conformational complexity and flipping mechanism of bacterial heme transport. bioRxiv, 2022.

Prof. Dr. Mehdipour