“Coming back to where you started is not the same as never leaving”

-Terry Pratchett

Infrared Spectroscopy of Highly Reactive Aggregates in Helium Nanodroplets

In my master thesis I investigated the infrared (i.e. the vibrational) spectrum of helium solvated allyl radicals. The radicals were produced by pyrolysis of 1,5-hexadiene and trapped in superfluid helium nanodroplets. The helium droplet beam was overlapped by the output of a tunable infrared laser to obtain the infrared…

Correlation of solvent fluctuations with dynamics of simple ligand binding to biomolecular surfaces

We   used   classical   atomistic   molecular   dynamics   (MD) simulations  to investigate how and to what extend collective protein-water motions affect the dynamics of ligand binding to a biomolecular surface. Therefore, the free energy surface (i.e. potential  of mean  force,  PMF)  along  the …

A high-dimensional neural network potential for protonated water clusters, 2014

In the final semester of my iMOS studies, Dr. Jörg Behler from the theoretical chemistry department accepted to supervise my master thesis. Dr. Behler’s lab specializes in modelling reactive potential energy surfaces (PES) based on neural networks for describing molecular, bulk, and interfacial systems. Such a…

On the Mechanism of ATP Hydrolysis in ABC Transporter TAP, 2015

Adenosine triphosphate (ATP) is the energy currency molecule in the cell, and its hydrolysis is one of the most fundamental chemical reactions in biological systems. One example of a protein family that requires ATP binding and hydrolysis for function are the ATP-binding cassette transporters (TAP). In order to study the ATP…

From September until December 2014 I did my iMOS internship at the University of California, Irvine. I joined the Tobias group which focuses on molecular dynamics simulation of biomolecular structure. My job was to simulate Hv1(a proton channel in a variety of organisms) under a depolarizing potential in order to investigate the opening mechanism of the channel. Fortunately for that purpose we got…

Arriving at a country where you have never been before, knowing that you will continue your life there for a certain period of time, gives you a fresh dash. Instead of the accustomed environment, the unfamiliar things will make you explore them. In my 22 years I have had about seven moves, went to four different primary schools, so regularly changing the surroundings are part of my being. After…

When I thought about doing a Master’s degree, the image in my mind was to follow my dreams. I always had the ambition to learn more in detail about the physical world around me. It was the world of atoms and molecules which was quickening my pulse and whispering me: “Apply for a Master’s program on molecular simulations and spectroscopy”. That’s how I found out about the iMOS program. Then started…