Senior Computational Scientist - QM/MM Methods

Science and Technology Facilities Council

Location: Daresbury Laboratory, Sci-Tech Daresbury, Warrington

Salary: £39,748 - £44,166 (dependent on skills and experience)

Plus a recruitment and retention allowance of up to £4,000 per annum

Fixed Term (30 Months)

Full time/Part Time (minimum of 25 hours a week)

Closing Date: 9th June 2022

We have an exciting vacancy for a Senior Computational Scientist in STFC’s Scientific Computing Department (SCD) to join the team developing the ChemShell multiscale computational chemistry environment. Your research will explore the potential to use quantum computers alongside conventional high performance computing (HPC) to transform how chemical simulations are performed.

The research forms part of the £4.7m Quantum Enhanced Computing Platform for Pharmaceutical R&D (QuPharma) project funded under UKRI’s Commercialising Quantum Technologies programme. SCD are working with a large consortium of partners led by quantum computing company SEEQC to develop a new platform that will leverage emerging quantum computing technologies to accelerate the drug discovery process [1].

[1] https://www.scd.stfc.ac.uk/Pages/Securing-the-UK%27s-quantum-future.aspx

Work Programme

Quantum computers hold the promise to transform the way computational science is performed, with the development of quantum algorithms that could far outstrip the performance of today’s conventional supercomputers. However, current quantum computing technology is limited by the modest number of qubits that can be used and lack of error correction. To obtain useful results with near-term quantum computers, they need to be combined with conventional classical HPC platforms.

On conventional HPC systems, multiscale methods that combine quantum mechanics with classical molecular mechanics (QM/MM) are the state of the art for modelling reactivity in a diverse range of areas in computational chemistry, from biomolecules to materials catalysis. The importance of the QM/MM approach was acknowledged in the awarding of the 2013 Nobel Prize in Chemistry to its inventors, and it continues to grow in popularity.

In the QuPharma project, we will combine the latest quantum computing technology with HPC to perform computational chemistry simulations on realistic systems using ChemShell, a leading QM/MM package developed at STFC (www.chemshell.org).

Your research will involve investigating and implementing algorithms to enable quantum chemistry calculations on quantum computers to be embedded inside conventional multiscale QM/MM calculations. The aim is to produce a highly flexible “Quantum Enhanced” version of ChemShell that can adapt to the latest quantum computers as they grow more powerful over time, while retaining the ability to simulate realistic biomolecular systems for pharmaceutical applications through hybrid multiscale methods.

Working closely with our partners you will identify suitable quantum algorithms against identified use cases, design and implement relevant interfaces and embedding methods, and demonstrate them on quantum computing emulators and hardware. This work will be incorporated into the new quantum computing platform developed by the project partners for the pharmaceutical industry.

Contacts and Communication

The post will involve extensive team-working both within the group and with partner organisations.

You will work with Prof Thomas Keal in the Computational Chemistry Group at STFC Daresbury Laboratory, in close collaboration with our co-Investigators at STFC’s Hartree Centre and National Quantum Computing Centre (NQCC), and the other QuPharma partners.

The Scientific Computing Department of STFC has an excellent track record in high end computing, scientific software development and related research. In collaboration with the Hartree Centre and NQCC we have access to leading HPC facilities and quantum computing technologies for the project work.

For further information about this position please contact Thomas Keal (Email: thomas.keal@stfc.ac.uk).

About you

The successful applicant will have a PhD or equivalent experience in a computational science field.  A background in quantum chemistry and the theory that underpins it is highly desirable, but not essential. Experience of running simulations on modern HPC architectures is essential.

Candidates must be able to demonstrate strong software engineering skills, with a track record of significant contributions to scientific software projects. You will be comfortable with working with compiled and interpreted programming languages, with fluency in the main languages employed in ChemShell (Python and modern Fortran) being particularly desirable. Contributors to large scale scientific packages, especially those commonly used for biomolecular QM/MM calculations, are encouraged to apply. Previous experience of quantum computing is beneficial, but not necessary for the role.

The post will include regular travel to project partners, and occasional travel to scientific conferences in the UK and overseas.

Shortlisting Criteria

Essential:

• A PhD (or equivalent experience) in a physical science or other relevant discipline.
• A demonstrable track record of software engineering in scientific or similar codes.
• Experience of running scientific simulations on high performance computing platforms.
• Experience with working in a Unix/Linux command line environment.
• Excellent written communication skills.

Desirable:

• A background in computational chemistry or a closely related field.
• Experience of software development in quantum chemistry or QM/MM packages.
• Expert knowledge of the Python programming language.
• Familiarity with modern Fortran or other languages used in HPC (e.g. C, C++).
• Experience with software engineering tools, such as revision control, debuggers and profilers.
• Experience of QM/MM modelling or similar approaches, especially for biomolecular applications.
• Knowledge and/or experience of using quantum computers for quantum chemistry.
• Good track record of scientific research illustrated through peer-reviewed publications or other research outputs.

Interview Criteria

Essential:

• Understanding of the principles of QM/MM modelling.
• Provision of a piece of relevant code that the candidate has written.
• Demonstrated track record of scientific software development.
• Familiarity with software engineering best practices.
• Excellent verbal communication and presentation skills.
• Strong problem-solving outlook.
• Well-organised and flexible approach to project work, with good time management skills and ability to work to deadlines.
• Able to work on own initiative and as part of a team.
• Flexibility to travel to partner sites and present at scientific meetings (day and occasionally extended trips).

Desirable:

• Demonstrated track record of research in computational chemistry or a related field.
• Experience of software development in quantum chemistry or QM/MM packages.
• Familiarity with the programming approaches used in the development of ChemShell (Python, modern Fortran, mixed-language programming, parallel programming)
• Understanding of the use of quantum computers for quantum chemistry.

What we can offer you

We provide a whole host of employee benefits including 30 days holiday (in addition to bank holidays), an excellent pension scheme, employee shopping/travel discounts, a salary sacrifice cycle to work scheme, and many more benefits and wellbeing initiatives that enable our employees to have an excellent work-life balance.

UKRI is an Equal Opportunity & Disability Confident Employer.