Postdoc Fellowship on QM/ML/MM-based MD simulations of active sites in enzymes for the conversion of C1 products to fuels and chemicals - DTU Energy

This two-year postdoc position is a part of the X-trail X4: Electrobiocatalytic production of chemicals, fuels, and food protein in the Pioneer Center for Accelerating P2X Materials Discovery (CAPeX).
The Section for Autonomous Materials Discovery (AMD) at DTU Energy and the Pioneer Center for Accelerating P2X Materials Discovery (CAPeX, www.capex-p2x.com) are looking for an outstanding postdoc to lead the effort in multiscale simulations and optimization of enzymatic catalysis and development of understanding of charge transfer process in enzyme systems.

Project Descriptions
The AMD section is a leading group combining atomic- and multiscale modeling techniques, machine learning methods, and self-driving laboratories to accelerate the discovery of novel materials for energy conversion and storage. The fellowship is part of the large-scale and long-term Pioneer Center for Accelerating P2X Materials Discovery (CAPeX). CAPeX is a 13-year and 300 MDKK “Pioneer Center for Accelerating P2X Materials Discovery”, funded by the Danish Ministry of Higher Education and Science, the Danish National Research Foundation, the Carlsberg Foundation, the Lundbeck Foundation, the Novo Nordisk Foundation, the Villum Foundation. CAPeX is hosted by the Technical University of Denmark (DTU) and co-hosted by Aalborg University (AAU) and unites leading experts from DTU, AAU, University of Copenhagen, Aarhus University, and the University of Southern Denmark with international partners from Stanford University, Utrecht University, and the University of Toronto to form a truly Pioneering Center on P2X. You can read more about our organization’s CAPeX research themes and X-trails at www.capex-p2x.com.

The project targets the development of a new multi-tiered QM/ML/MM-based molecular dynamics framework capable of exposing dynamics of enzymes and proteins to establish a molecular level understanding and description of the free-energy change at select critical time- (~nano-seconds) and length-scales (~100kDa) of the protein dynamics and reaction process is the central property of chemical reactions in solution and enzymes. Here, we will look specifically at dehydrogenase enzymes to establish a direct pathway for converting C1-products like CO2 directly to high-demand commodity fuels and chemicals, e.g., methanol. On the methodological side, we seek to combine high-fidelity QM methods with accelerated DFT to expand the Quantum Mechanical (QM) region to reach size-conversion of the QM zone and utilize fast machine-learned potentials to consider the long-range effects.

The successful candidate will collaborate with the CAPeX X4 team to integrate deep learning models like Alphafold3 to predict and design the protein structure and interactions to engineer and optimize the protein structure/folding and, with simulations, elucidate the electron transfer between cofactors.

Qualifications
Candidates should hold a PhD or equivalent degree in computational chemistry, physics, materials, or computer science. The candidates must have a strong background in computational methods like QM/MM and/or machine learning and sufficient Python programming skills to implement new methods/models needed for the project. The successful candidate is expected to have performed original scientific research within the relevant fields listed above. Moreover, the successful candidate:

• is innovative and able to work both independently and in cross-disciplinary teams,
• has excellent communication skills in English, both written and spoken,
• can work independently and take responsibility for the progress and quality of projects.

Assessment
The Head of the Section, Director of CAPeX, Prof. Tejs Vegge, and Associate Prof. Arghya Bhowmik (DTU) will assess the applicants.

We offer
DTU is a leading technical university globally recognized for its excellence in research, education, innovation, and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.

Salary and terms of employment
The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union.

The period of employment is two years. The employment is expected to start on September 1st, 2024 or shortly after that. The position is a full-time position.

You can read more about career paths at DTU here.
Further information
Please contact Prof. Tejs Vegge at [email protected] or Prof. Arghya Bhowmik at [email protected].

Please do not send applications to these e-mail addresses, instead, apply online as described below.
If you are applying from abroad, you may find helpful information on working in Denmark and at DTU at DTU – Moving to Denmark.

Application procedure
Your complete online application must be submitted no later than 10 July 2024 (23:59 Danish time).

Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply now,” fill out the online application form, and attach all your materials in English in one PDF file. The file must include:

• Application (cover letter) - please indicate if you have experience with atomic-scale quantum mechanical modeling of enzymes and related materials, and/or machine learning?
• CV
• Academic Diplomas (MSc/PhD – in English)
• List of publications
• A short highlight of your academic achievements (half page)
• List of References (at least two)

Applications received after the deadline will not be considered. All interested candidates, irrespective of age, gender, disability, race, religion, or ethnic background, are encouraged to apply.

DTU Energy
The Department of Energy Conversion and Storage is focused on education, research, and development within functional materials and their application in sustainable energy technologies. The Department is focusing on functional materials and their application in sustainable energy technology. Our research areas include fuel cells, electrolysis, polymer solar cells, magnetic refrigeration, superconductivity, thermoelectrics, sustainable synthetic fuels, and batteries. Additional information about the department can be found at www.energy.dtu.dk

Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.

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