Title: Probing the structure and thermodynamics of solvation and of aggregation of fluorinated 
molecules with simulations

Project description: Only about 10 biomolecules are known to have C-F bonds. Despite this scarcity, 
natural systems are often in contact with artificial fluorinated organic molecules. For example, about 
20% of commercial drugs contain at least one C-F bond. This abundance results from the fact that 
fluorination is a powerful and commonly used approach to tune the solubility of small molecules, 
and  their ability to bind to receptors. Moreover, perfluorinated surfactants with chain lengths 
ranging from 6 to 12 carbons (C6 to C12) have been used for years in fire retardants and in paints 
and are now promising candidates to solubilize membrane proteins. Contrary to initial assumptions, 
it is now known that C8 to C12 perfluorocarbons persist in the environment; they have been 
detected in human blood serum and have been associated with higher incidence of various 
diseases. 

Despite the promise of fluorinated solvents and small organic molecules for a wide range of 
applications, many of the mechanistic details behind the interactions between fluorinated molecules 
or groups with water, cations, and other (bio)molecules remain unquantified or not even qualitatively
 understood. This project aims to use molecular simulations with classical force fields, as well as 
first principles calculations, to investigate how fluorination impacts intermolecular interactions 
between small organic molecules and ions in aqueous systems. The study will systematically use 
advanced sampling algorithms to calculate thermodynamic and structural properties. The project 
will result in increased understanding of intermolecular interactions in aqueous systems, and in 
improved force fields for molecules with fluorinated groups.  The work will involve strong 
collaborations with experimentalists Prof. Martina Havenith and Prof. Poul Petersen at the 
Ruhr-University-Bochum, who will perform THz and IR-solvation shell experiments to characterize 
solvation of selected molecules, and with Prof. Sandro Keller at the University of Graz, Austria, 
who will characterize interactions between fluorinated surfactants and phospholipid membranes.

Funding: The position has guaranteed funding for 36 months; it may be extended for another 12 
months after positive evaluation. Salary will be paid at the TVL-13 75% level: this corresponds to a 
regular work contract with healthcare, social security, paid parental leave and 22.5 paid vacation 
days per year.  Teaching duties amount to no more than 3 weeks per year.  Guaranteed funds are 
available to attend yearly conferences, for a 2-3 months visit to an international research group, 
and to participate in soft skill courses.

Requirements: Master degree with grade A (German system: 1.5 or better) in Physics, 
Physical-Chemistry, Chemistry, or related Engineering areas, and excellent oral and written 
communication skills in English are indispensable.  Prior experience with energy decomposition 
calculations from first principles, molecular dynamics simulations, enhanced sampling algorithms, 
and force field development is an advantage.

The position is based in the group of Dr. Ana Vila Verde (https://wiki.uni-due.de/vilaverde/) 
at the Physics department of the University of Duisburg-Essen (UDE), in Duisburg, Germany.  

Research environment: The UDE is a full-fledged university, with 40000 undergraduates and 
5000 graduates in all areas of knowledge; 25% of our doctoral students are international.  Duisburg 
is 10 minutes away from the Dusseldorf airport by train.  The successful candidate will be a part of 
the  Excellence cluster RESOLV (https://www.solvation.de/about), which is a research initiative 
involving 200 scientists from 6 institutions in the German Ruhr area.
The University of Duisburg-Essen aims to promote the diversity of its members 
(see http://www.uni-due.de/diversity)  It is seeking to increase the number of women on its 
scientific staff and therefore strongly encourages suitably qualified women to apply.  In case of 
equal qualification, women will be given preference in accordance with state equal opportunity 
legislation.  Applications from suitable handicapped persons and equivalent applicants according to 
Article 2, Paragraph 3 of the social code (SGB IX) are also welcome.

Send a short (<0.5 page) motivation letter, a CV with contact information of 
referees, your Master thesis, and university transcripts as pdfs to ana.araujo-vila-verde*o*uni-due.de.  
All application materials must be in English.