Computational Chemistry Scientist

The Role

We seek a Computational Chemistry Scientist to contribute to our proprietary physics-driven AI framework for drug discovery, TQchem. We offer a unique set of modelling capabilities for chemistry and computer-aided drug design, like conformer search and molecular and molecular docking. It harnesses Terra Quantum's physics-driven tensor train optimization methods and GPU-accelerated simulation techniques for exceptional performance.

This role focuses on enhancing conformational sampling methods and docking techniques, running large-scale MD simulations, and integrating tensor network-based approaches into molecular modelling workflows. The ideal candidate has a strong background in molecular dynamics, biophysical simulations, and electronic structure calculations.

Responsibilities

• Build models and perform molecular dynamics (MD) simulations of biomolecules (small molecules, proteins, nucleic acids)
• Develop and optimize numerical methods for conformational screening, energy minimization, and enhanced sampling techniques
• Implement and integrate tensor network algorithms for high-dimensional optimization in molecular modelling
• Contribute to the development of high-performance simulation workflows for large-scale computations on HPC and cloud-based platforms
• Work closely with the TQchem software team to ensure seamless integration of algorithms into the existing SDK
• Publish research findings in high-impact scientific journals and present at international conferences

Qualifications

Required:

• D. (or Master's with significant experience) in computational chemistry, biophysics, bioinformatics, or a related field
• >3 years of relevant experience, including hands-on experience with computational modelling applied to drug discovery in biotech, pharma, or related industries.
• Proven experience in molecular dynamics (MD) simulations using packages such as GROMACS, AMBER, CHARMM, OpenMM, or NAMD
• Experience in quantum chemistry software (ORCA, Gaussian, Psi4, Q-Chem, etc.)
• Proficiency in Python for simulation workflow automation and data analysis
• Decent knowledge of C++
• Experience with HPC and cloud computing environments for large-scale simulations for the industry, innovation laboratories, or academic research centres
• Strong analytical and problem-solving skills with a research-oriented mindset
• Ability to work in a collaborative, interdisciplinary environment with physicists, chemists, and quantum computing experts

Preferred:

• Knowledge of tensor network methods and dimensionality reduction techniques
• Familiarity with machine learning approaches in molecular simulations, including convolutional neural networks and transformer models
• Experience with GPU acceleration in MD simulations
• Experience in the design of internal coordinates or reaction coordinates for molecular systems

What You Can Expect

• A high-impact role at the cutting edge of computational chemistry and numerical simulations
• A collaborative research environment with world-class scientists and engineers
• The opportunity to publish in leading scientific journals and present at top-tier conferences
• A competitive salary
• A flexible working environment with opportunities for hybrid or remote work

If you are passionate about molecular dynamics, advanced numerical simulations, and computational chemistry, we want to hear from you!

The Rewards

We are an international team of quantum technology experts and dedicated business creatives that are working to bring quantum-enabled solutions to the global market. Our brilliant team members enjoy a high degree of freedom working remotely or joining one of our office spaces. We have a vibrant, enthusiastic, passionate and creative culture driven by trust, excellence and continuous improvement. If you join the Terra Quantum team, you can expect: 

• An opportunity to work with some of the brightest minds in the pioneering field of Quantum Technologies as well as an experienced and progressive Leadership team
• Gain knowledge of some of the most cutting-edge technology developments in science & engineering 
• A chance to be part of one of Europe’s leading technology firms of the upcoming decades
• Welcoming, friendly, and professional colleagues
• A personal development plan with clear goals for advancement
• A competitive salary 
• Flexible working arrangements 
• A diverse and supportive atmosphere, where innovation and initiative are encouraged  

If you are enthusiastic about positively impacting the world and helping to drive the second quantum revolution, let’s talk! 

Company Description

Quantum technologies have the potential to solve some of the world’s biggest challenges. There have been great advances in all areas of quantum technologies, and new fields of application are opened up every day. Hybrid computer systems that combine classic high-performance computing with quantum computers are already being used to develop solutions in sectors such as logistics, healthcare, finance, energy, automotive and aerospace. Quantum mechanical predictions are also used to obtain unprecedented precision in measurements, generate unbreakable codes, and form the basis of impenetrable communication networks. All these developments are happening right now, and they are happening at Terra Quantum. 

At Terra Quantum we are building the world’s leading Quantum Technology company. We offer customers world-class quantum technology expertise organized as “quantum-as-a-service”: hybrid quantum algorithms, quantum compute and quantum enabled security solutions. Through the proprietary quantum cloud, customers have access to a unique technology platform which provides a toolset to solve real-world challenges in the realms of machine learning, optimization and simulation, today. In 2022, the company closed its Series A financing round with a $75m fundraise. 

Quantum physics has, in some respects, parallels to the machine language of our computers-the zeros and ones into which our keyboard or touchscreen instructions are translated for execution in the computer-only on a larger scale: it is the machine language of the universe. The second quantum revolution is based on the control of individual quantum systems, such as individual atoms. We use quantum computers to solve currently unsolvable problems, simulate molecules and their interactions, find drugs for diseases that are not yet curable, find new materials, or make artificial intelligence stronger. Quantum is now. 

Terra Quantum is a future-focused quantum services and technology company working on making the second quantum revolution a reality. Terra Quantum’s activities span all areas, markets, and industries globally. 

• Our purpose is to pioneer quantum technologies to change the world for good,
• Our vision is to lead the quantum revolution and be the trailblazer in technology solutions, shaping a better future for humankind to thrive in, and
• Our mission is to unleash the power of quantum tech to deliver meaningful solutions today

Terra Quantum is an equal opportunities employer, committed to diversity, inclusion and employee well-being.