Details

Start of the project: 01.10.2019

PhD project finished: 15.04.2024

Title of the project: Computer-Aided Investigation and Rational Design of Photosensitive Compounds for Ion Channels and Transporters

Research topic of the student: The aim of my project is to use theoretical and computational methods to first, unveil the molecular basis of the absorption and emissive properties of different fluorescent probes, and second, to optimize these properties to efficiently image the activity of neurotransmitter transporters (e.g. dopamine transporter, organic cation transporters 3) and ion channels (e.g. gamma-Aminobutyric acid receptor, GABA_A R).

Link to publications by Nadja Singer

Lab rotation project: Getting to know GROMACS and how to set up a large system for it -Learning about different ways to parametrize small molecules for GROMACS -Exploring the GROMACS-CP2K (hybrid quantum mechanics molecular mechanics molecular dynamics interface); 09.01.-28.01.2022

Host lab: Anna Weinzinger group (Dr. Eva Plessl)

Internship abroad: "Photoswitchable inhibitors of monoamine transporters", 03.03. - 03.07.2022

Host lab: ITODYS (Le laboratoire Interfaces Traitements Organisation et Dynamique des Systèmes) Laboratory, University of Paris & CNRS, France