Details

Title of the project: Computational studies of molecular interactions in the human serotonin and dopamine transporters.

Finishing date: 09/2019

Research topic of the student: By investigating the characteristics of the central binding site of the human dopamine and serotonin transporters (hDAT and hSERT) and their protein-ligand-interactions we have learned that understanding the transporter mechanism is of indispensable need, as the binding cavity is rather large and flexible in the outward-open state in which inhibitors are bound to these proteins. It therefore seems necessary to pinpoint the molecular features of the substrate required for the transport-related conformational change, and in particular, the outward-open to outward-occluded transition. A recently-reported structure of the outward-open state of hSERT provides a starting point for molecular dynamics (MD) simulations of this transition. Combined with knowledge about substrates and inhibitors sharing the same scaffold interacting with this transporter, our approaches will lead to a better understanding of the transporter mechanism.

Publications: https://www.ncbi.nlm.nih.gov/pubmed/

Research stays abroad: 02.06.2017 – 04.12.2017, Host: Lucy Forrest, Computational Structural Biology Unit, NINDS Bethesda/MD, USA; Topic:  „Elucidating intermediate states of the human serotonin transporter“ 

Lab Rotation (3+ weeks): Host: Anna Weinzinger, Dept. of Pharmacology and Toxicology, University of Vienna. Subject: MD Simulations of Membrane Transporters; 2016 and 2018

Place after graduation: Postdoctoral Position in the Pharmacoinformatics group at University of Vienna followed by a PostDoc project abroad in the group of Lucy Forrest at NINDS Bethesda, USA from 2020.