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

Postdoc Fellowship Opportunity in Enzymatic Catalysis Simulations at DTU Energy

The Section for Autonomous Materials Discovery (AMD) at and the are seeking an outstanding postdoc to lead research in multiscale simulations and optimization of enzymatic catalysis. This position involves developing a deeper understanding of charge transfer processes in enzyme systems.

Project Description

The AMD section at DTU Energy excels in 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 long-term CAPeX initiative, a 13-year project with a 300 MDKK budget funded by several Danish foundations, hosted by DTU with contributions from Aalborg University, University of Copenhagen, Aarhus University, and University of Southern Denmark, along with international partners such as Stanford University, Utrecht University, and the University of Toronto.

The project aims to develop an advanced QM/ML/MM-based molecular dynamics framework to understand enzyme and protein dynamics at the molecular level. This framework will be used to detail the free-energy changes in dehydrogenase enzymes, facilitating the conversion of CO2 to high-demand fuels and chemicals like methanol. The method involves integrating high-fidelity QM methods with accelerated DFT and machine-learned potentials to consider long-range effects.

Qualifications

Candidates should hold a PhD or equivalent degree in computational chemistry, physics, materials science, or computer science. A solid background in QM/MM computational methods, Python programming skills, and machine learning is essential. The ideal candidate will have:

• Innovative thinking and the ability to work independently and in cross-disciplinary teams.
• Excellent communication skills in English, both written and spoken.
• The capability to take responsibility for the progress and quality of projects.

Assessment

The assessment of applicants will be conducted by the Head of the Section, Director of CAPeX, Prof. Tejs Vegge, and Associate Prof. Arghya Bhowmik (DTU).

We Offer

DTU, a globally recognized technical university, offers a challenging and rewarding job in an international environment. The institution strives for academic excellence within a framework of collegial respect and academic freedom tempered by responsibility.

Salary and Terms of Employment

The appointment is based on the collective agreement with the Danish Confederation of Professional Associations. The period of employment is two years, expected to start on September 1st, 2024, or shortly thereafter. It is a full-time position.

Application Procedure

Applicants are to submit a complete online application by July 10, 2024 (23:59 Danish time), including all necessary materials in a single PDF file. The file must contain:

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

Further Information

For further information, please contact Prof. Tejs Vegge at or Prof. Arghya Bhowmik at . Please note that applications should not be sent to these email addresses but submitted online as described.

About DTU Energy

The Department of Energy Conversion and Storage at DTU focuses on research, education, and development within functional materials for sustainable energy technologies. We specialize in areas such as fuel cells, electrolysis, polymer solar cells, magnetic refrigeration, superconductivity, thermoelectrics, and sustainable synthetic fuels.

About DTU

DTU develops technology for people, aiming to create a better world by solving global challenges in line with the UN’s 17 Sustainable Development Goals. Founded in 1829 by