Fachbereich Physik - Institut für Experimentalphysik

Freie Universität Berlin; Berlin; Vor Ort; EUR 52.000 - 70.000; Vollzeit

Benefits dieser Stelle

TV-L FU salary

Flexible working hours

30 days vacation

Professional training and development

Public transport discount

Free FU library access

Zusammenfassung

Freie Universität Berlin invites applications for a research position in the Horch group focusing on metalloenzymes and nonlinear IR spectroscopy. The project combines quantum chemical calculations, MD simulations, and spectroscopy to uncover structure and dynamics of hydrogenases within a coupled theoretical framework.

The candidate will build computational models, analyze spectra, and contribute to publications while collaborating across disciplines and presenting at international conferences.

Qualifikationen

• Master’s degree (or equivalent) in physical / theoretical chemistry, (chemical / bio)physics, or a related field.
• Excellent university degree.
• Experience with quantum chemical methods and/or molecular dynamics simulations (see above).
• Experience with nonlinear and/or vibrational spectroscopy.
• Knowledge in biological and/or inorganic chemistry.
• Programming skills, preferably in Python.
• Ability to work independently and as part of an interdisciplinary team.
• Creativity, enthusiasm, and a genuine interest in the planned project.
• Fluency in English (spoken and written).

Aufgaben

• Quantum chemical calculations (using mainly DFT) and hybrid QM/MM calculations.
• Classical, ab initio, and QM/MM dynamics simulations.
• Design of computational models of the catalytic nickel-iron center and its protein environment.
• Detailed analysis of structural aspects, potential energy surfaces, and bond properties.
• Prediction of static and dynamic observables of 2D-IR spectra, e.g. transition energies and spectral diffusion.
• If feasible, involvement in selected spectroscopic experiments.
• Writing of scientific articles for publication in international peer-reviewed journals.
• Presentation of research results at international scientific conferences.

Kenntnisse

Quantum chemical methods

Molecular dynamics

Nonlinear spectroscopy

Fluency in English

Independent and team work

Creativity and enthusiasm

Ausbildung

Master’s degree in physical/theoretical chemistry or related field

Tools

Python

Jobbeschreibung

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The Horch research group ‘Ultrafast Dynamics in Catalysis’ aims to understand complex catalytic systems and superordinate reaction networks by using an integrated approach of advanced spectroscopic and theoretical methods. In particular, we are interested in metalloenzymes – huge metal-containing proteins that catalyze, e.g., the conversion of small molecules like hydrogenand carbon dioxide. On the one hand, these complex biological machines are key to cellular energy metabolism. On the other hand, their unrivalled efficiency and specificity make them valuable targets for biotechnological applications and bio-inspired catalyst design – given that their mechanistic features are properly understood. Thus, we utilize time-resolved, multidimensional, and computational spectroscopy to explore the structure, function, and dynamics of these fascinating biocatalysts in detail.

More details about the Horch research group can be found here:

‘Understanding Metalloenzymes by Computational Nonlinear Infrared Spectroscopy – Insights into the Structure, Function, and Dynamics of Hydrogenases’.

[NiFe] hydrogenases catalyze the reversible cleavage of hydrogen at a protein-embedded nickel-iron center containing biologically unusual carbon-monoxide and cyanide ligands. Due to these unique features and the potential of hydrogen as a clean fuel, these metalloenzymes are of major interest. Utilizing the carbon-monoxide and cyanide ligands as site-elective and structurally sensitive infrared (IR) probes, IR spectroscopy has long been used as a key technique for studying hydrogenases. To overcome inherent limitations of conventional IR absorption experiments, we have introduced ultrafast and two-dimensional (2D) IR techniques into hydrogenase research. To exploit these nonlinear IR techniques to their full potential, computational strategies for simulating 2D-IR spectra of [NiFe] hydrogenases should be established and applied. In this respect, quantum chemical methods and molecular dynamics simulations will be utilized. The project is supposed to (1) yield an understanding of nonlinear IR spectra of hydrogenases and the encoded structural and dynamical properties, (2) provide a general computational toolbox for studying these aspects in metalloenzymes, and (3) draw a clear picture of the catalytic mechanism of hydrogenases that also integrates theoretical aspects beyond spectroscopic observables.

Field of Work

• Quantum chemical calculations (using mainly DFT) and hybrid QM/MM calculations
• Classical, ab initio, and QM/MM dynamics simulations
• Design of computational models of the catalytic nickel-iron center and its protein environment
• Detailed analysis of structural aspects, potential energy surfaces, and bond properties
• Prediction of static and dynamic observables of 2D-IR spectra, e.g. transition energies (using vibrational perturbation theory, GVPT2) and spectral diffusion (using MD simulations)
• If feasible, involvement in selected spectroscopic experiments
• Writing of scientific articles for publication in international peer-reviewed journals
• Presentation of research results at international scientific conferences

Key Requirements

• Master’s degree (or equivalent) in physical / theoretical chemistry, (chemical / bio)physics, or a related field.
• Excellent university degree
• Experience with quantum chemical methods and/or molecular dynamics simulations (see above)
• Experience with nonlinear and/or vibrational spectroscopy
• Knowledge in biological and/or inorganic chemistry
• Programming skills, preferably in Python
• Ability to work independently and as part of an interdisciplinary team
• Creativity, enthusiasm, and a genuine interest in the planned project
• Fluency in English (spoken and written)

Benefits and Other Advantages

• Modern workplace in the leafy suburb of Dahlem
• Salary in line with the collective agreement for the civil service at the state level (TV-L FU), plus additional one-off annual payment
• Flexible working hours and mobile working by arrangement, where possible
• Thirty days of vacation (based on a five-day working week)
• Numerous training and continuing education options for professional and personal development
• Opportunity to participate in University Sports Center courses and the health promotion program
• Free parking close to the office and good public transportation connections
• Discounted “Job Ticket” for public transportation
• Free use of the Freie Universität library system
• Exclusive deals for products and services through Corporate Benefits

If you are interested in what we have to offer,

You can also get in touch with Mr. Dr. Marius Horch ([e-mail]).