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Archiv-Übersicht     Angebot Nr. 14530

Angebotsdatum: 9. März 2022
Art der Stelle: Doktorarbeit
Fachgebiet: Physik > Theoretische Physik
Titel des Themas: Probing the structure and thermodynamics of solvation and of aggregation of fluorinated molecules with simulations

Institut: University of Duisburg Essen
Adresse:
Frau Ana Dr. Vila Verde
Lotharstrasse 1
47057 Duisburg
Tel.:    Fax.:
Bundesland: Nordrhein-Westfalen
Homepage: http://https://wiki.uni-due.de/vilaverde/index.php/Main_Page
E-Mail Kontakt: mail

Beschreibung: 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.

Contact: 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. To apply, 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@uni-due.de. All application materials must be in English.

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 7 minutes away from the Dusseldorf airport.

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.
Methoden: Molecular simulations, classical force fields; first principles energy decomposition
Anfangsdatum: 9. März 2022
Geschätzte Dauer: 36+12 months
Bezahlung: TVL 13, 75%
Papers:
Sonstiges:

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