Research Assistant

Salary: £33,002.00 - £46,049.00 per annum

Newcastle University is a great place to work, with excellent benefits. We have a generous holiday package; plus the opportunity to buy more, great pension schemes and a number of health and wellbeing initiatives to support you.

Closing Date: 24 November 2025

The Role

We are looking to appoint a Research Assistant / Associate in Computational Chemistry for a 6-month position in the team of Dr Daniel Cole at Newcastle University.

The successful applicant will join a team aiming to use quantum chemistry, combined with cross-disciplinary work in data science, to deliver molecular mechanics force fields that bridge the gap to quantum mechanical accuracy for biological modelling and computer-aided drug discovery. They will develop electrostatic embedding approaches to couple machine learning potentials with molecular mechanics force fields, and they will investigate the use of machine learning potentials as data sources for training force fields. They will develop open software packages and methods, and interface them with workflows for structure-based drug design.

We are committed to building and maintaining a fair and inclusive working environment and we would be happy to discuss arrangements for flexible and/or blended working.

For further information about our research please click here.

To find out more about Chemistry research at Newcastle University please click here.

**Key Accountabilities**

- Design and validate computational protocols for molecular mechanics force field design and coupling to machine learning potentials;
- Liaise with the principal investigator to plan, organise and carry out the work programme;
- Disseminate research results through appropriate media. This will include authoring or co-authoring papers for publication in high-quality academic journals;
- Contribute to inter-disciplinary and industry collaborations;
- Contribute to open source software packages.

**The Person**

**Knowledge, Skills and Experience**

- Expertise in classical molecular mechanics.
- Knowledge of biomolecular simulation methods.
- Experience in quantum mechanical calculations.
- Demonstrable experience in the use of machine learning potentials.
- Ability to fit molecular mechanics force fields.
- A proven track record in developing computer code and software engineering.
- Excellent written and oral communication skills, including the ability to present complex or technical information.
- High level of problem solving capacity.

**Desirable**

- Experience with the Open Force Field software stack.
- Experience with the OpenMM molecular dynamics software.
- A developing track record of peer-reviewed publications in internationally recognised journals.

**Attributes and Behaviour**

- Capacity for original thought.
- Enthusiasm and a strong work ethic.
- Ability to interact with researchers with different backgrounds, at all levels, from across the University.
- Ability to communicate scientific results to a broad or non-specialist audience.
- Ability and willingness to work in interdisciplinary environments.
- Committed to embedding the values of equality and diversity in all aspects of their work.
- Well-developed interpersonal communication skills that enable you to engage external and internal stakeholders and work effectively in a multidisciplinary team.

**Qualifications**

- A Ph.D. in the field of computational chemistry or physics or a related discipline (only for appointment at associate level).

Newcastle University is a global University where everyone is treated with dignity and respect. As a University of Sanctuary, we aim to provide a welcoming place of safety for all, offering opportunities to people fleeing violence and persecution.

At Newcastle University we hold a Gold Athena Swan award in recognition of our good employment practices for the advancement of gender equality. We also hold a Race Equality Charter Bronze award in recognition of our work towards tackling race inequality in higher education REC. We are a Disability Confident employer and will offer an interview to disabled applicants who meet the essential criteria for the role as part of the offer and interview scheme.

In addition, we are a member of the Euraxess initiative supporting researchers in Europe.

Requisition ID: 28813