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Research Assistant/Associate in Computational Chemistry

Requisition ID:  9487

Newcastle, GB

Contract Type:  Fixed Term
Working Pattern:  Full Time
Posted Date:  09-Jul-2021


We are a world class research-intensive university. We deliver teaching and learning of the highest quality. We play a leading role in economic, social and cultural development of the North East of England. Attracting and retaining high-calibre people is fundamental to our continued success.


Salary: £28,331 - £30,046 per annum (Research Assistant)

            £30,942 - £32,817 per annum (Research Associate)

Closing Date: 9 August 2021



The role


We are looking to appoint a Research Assistant/Associate in Computational Chemistry for a 3-year position in the team of Dr Daniel Cole at Newcastle University, as part of his prestigious UKRI Future Leaders Fellowship award.


You will be responsible for deploying the next generation of QUBE, our unique molecular mechanics force field derived from quantum mechanics, in molecular modelling and free energy simulations.


Accurate computational modelling of the strength of binding between a candidate drug molecule and its therapeutic target has the potential to revolutionise the drug discovery process. Our goal is to bridge the accuracy gap between quantum and molecular mechanical atomistic modelling by transforming the functional form of the force field, thereby substantially increasing the efficiency of medicines design.


This position has the potential to provide opportunities such as secondment periods with industry partners and a generous career support package.


For informal enquiries please contact Dr Daniel Cole daniel.cole@ncl.ac.uk


For further information about our research please click here.


Key Accountabilities

  • Design and validate computational protocols;
  • 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;
  • Train Ph.D. students in theoretical techniques and computational methods.

The Person (Essential)


Knowledge, Skills and Experience


  • Experience in classical molecular mechanics.
  • Knowledge of quantum mechanical calculations and force field design.
  • Knowledge of biomolecular simulation and free energy simulations.
  • Experience of developing computer code.
  • Excellent written and oral communication skills, including the ability to present complex or technical information.
  • High level of problem solving capacity.


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.
  • Well-developed interpersonal communication skills that enable you to engage external and internal stakeholders and work effectively in a multidisciplinary team.




  • Bachelor’s degree (or equivalent) in a relevant science subject, such as chemistry or physics.
  • A Ph.D awarded (or nearing completion) in the field of computational chemistry or physics or a related discipline


Newcastle University is committed to being a fully inclusive Global University which actively recruits, supports and retains staff from all sectors of society.  We value diversity as well as celebrate, support and thrive on the contributions of all our employees and the communities they represent.  We are proud to be an equal opportunities employer and encourage applications from everybody, regardless of race, sex, ethnicity, religion, nationality, sexual orientation, age, disability, gender identity, marital status/civil partnership, pregnancy and maternity, as well as being open to flexible working practices.


The University holds a silver Athena SWAN award in recognition of our good employment practices for the advancement of gender equality. The University also holds the HR Excellence in Research award for our work to support the career development of our researchers, and is a member of the Euraxess initiative supporting researchers in Europe.


Requisition ID: 9487