Fachbereich Physik - Institut für Experimentalphysik

Freie Universität Berlin (Free University of Berlin); Berlin; Vor Ort; EUR 52.000 - 64.000; Teilzeit

Benefits dieser Stelle

Modern workplace

TV-L FU salary

Flexible hours

30 days vacation

Training & development

University Sports

Public transport discount

Library access

Corporate Benefits

Parking near office

Zusammenfassung

Freie Universität Berlin's Horch group invites applications for a PhD position to investigate metalloenzymes using computational nonlinear infrared spectroscopy. You will develop methods to simulate 2D-IR spectra of [NiFe] hydrogenases, using quantum chemical and MD approaches, and contribute to the broader understanding of catalytic mechanisms.

The project aims to yield a comprehensive computational toolbox for metalloenzymes and to publish findings in international journals, with opportunities

Qualifikationen

• Master’s degree in physical/theoretical chemistry or related field.
• Experience with quantum chemical methods and/or molecular dynamics simulations.
• Experience with nonlinear and/or vibrational spectroscopy.
• Fluency in English (spoken and written).
• Programming in Python.
• Ability to work independently and in an interdisciplinary team.
• Creativity and enthusiasm for the project.

Aufgaben

• Perform quantum chemical and QM/MM calculations.
• Run classical, ab initio, and QM/MM dynamics simulations.
• Design computational models of the catalytic nickel–iron center and its protein environment.
• Analyze structural aspects, potential energy surfaces, and bond properties.
• Predict static and dynamic\nobservables of 2D-IR spectra.
• Publish scientific articles and present results at conferences.

Kenntnisse

English fluency

Python programming

Quantum chemical methods

Molecular dynamics

Team collaboration

Creativity & enthusiasm

Ausbildung

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

Tools

Python

Jobbeschreibung

Who We Are

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 hydrogen and 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:

www.physik.fu-berlin.de/en/einrichtungen/ag/ag-horch/

www.unisyscat.de/people/current-group-leaders/horch-marius/

What You Can Expect In Your New Role

We offer a PhD position in the project ‘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.

Desirable

• 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

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