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KTP Associate in Computational Chemistry

Requisition ID:  25209

Newcastle, GB

Contract Type:  Fixed Term
Working Pattern:  Full Time
Posted Date:  02-Mar-2023

Salary: £33,700 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: 02 April 2023


The Role


Kuano and Newcastle University are offering an exciting opportunity to use Artificial Intelligence to improve predictions of chemical properties for use in computational drug design.


Kuano is a start-up combining simulation and AI to design better drugs and unlock currently "undruggable" targets. Kuano is building a computational platform to automate and extend the application of a successful approach known as Transition State Drug design with the potential to deliver diverse, high quality drug candidates earlier in the drug design process. The successful applicant will focus on integrating innovative machine learning models developed by the Cole group with the Kuano platform, replacing expensive quantum simulations. The role will interface with multidisciplinary teams from both partners, ranging from medicinal chemists to computer scientists.


Candidates will be educated to PhD Degree level in computational chemistry or related discipline, a skilled scientific communicator with programming skills and experience using modern software development tools and best practices.



  • Develop managerial skills and attend two residential managerial workshops (each of one week duration)
  • £3,000 individual training budget
  • The opportunity to undertake a Higher Degree
  • The opportunity to lead a project, develop project management skills and improve long term career prospects
  • Mentoring by a Knowledge Transfer Network Adviser
  • Full access to university resources to complete the project
  • Access to a full range of continuing professional development modules within the University
  • Improving Associate profile and long-term career prospects



The KTP Associate will be an employee of Newcastle University, mainly working from home with monthly in person meetings at the company partner offices in London and Cambridge and as required at Newcastle University.  The Associate although working remotely will be team working and integrated within Kuano’s systems and will be supported with regular supervision from both Kuano and the university. Although the contract is fixed-term for a duration of 18 months, more than 70% of KTP staff are made a permanent job offer by their KTP company.


Kuano AI provides innovative quantum and AI solutions for drug discovery and design. Their approach is to combine state-of-the-art simulation and AI to add quantum detail to structure based drug discovery. Their unique fusion of drug hunting and technology expertise allows us to illuminate new areas of chemical space enabling the design of next generation medicines.


For more information or informal enquiries, please contact Daniel Cole or Josh Horton

For further information on the School of Natural and Environmental Sciences visit the web page here.


For further details about Knowledge Transfer Partnerships please visit the web page here.


As part of our commitment to career development for research staff, the University has developed 3 levels of research role profiles.  These profiles set out firstly the generic competences and responsibilities expected of role holders at each level and secondly the general qualifications and experiences needed for entry at a particular level.


Key Accountabilities

  • On boarding to the project including analysis of the business, creation of a project data repository to house all documentation, training literature, operating procedures, marketing assets etc
  • Develop, test, investigate and report results of new methodologies
  • Identify best solution and transfer and embed the established methods within the company via presentations and workshops
  • Disseminate and embed the knowledge within Kuano throughout the KTP via reports, presentations, group discussions, staff training
  • Present findings to stakeholders and prepare full documentation
  • Prepare recommendations report and executive summary
  • Disseminate research via scientific publications and conferences


The Person (Essential)


Knowledge, Skills and Experience

  • Ability to conduct novel research in machine learning as applied to chemical  and physical systems.
  • Programming skills
  • Experience using modern software development tools and best practices (for example version control, continuous integration and deployment [CI/CD] frameworks, etc.).
  • Skilled scientific communicator


  • Knowledge of Python programming language and machine learning frameworks 
  • Experience of biomolecular simulation 
  • Expertise in the application of major quantum simulation packages (for example Gaussian, Orca, NWChem, Psi4, etc.) 
  • Experience of using high performance computing clusters 
  • Experience of project management in a research setting


Attributes and Behaviour

  • Strong interpersonal skills with the ability to communicate at all levels to different stakeholder groups both in person and in writing
  • The ability to work independently and collaboratively with colleagues
  • Willingness to engage, collaborate and find common ways to communicate  with experts from a wide range of disciplines
  • Personal motivation and drive
  • Excellent organisational and planning skills
  • Ability to work to tight deadlines



  • PhD in computational chemistry or 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 community they represent. We are proud to be an equal opportunities employer and encourage applications from everybody, as well as being open to flexible working practices.