Research Associate in Computational and Theoretical Chemistry

Manchester, United Kingdom
£32,236 to £39,609 per annum (according to relevant experience)
07 Dec 2018
End of advertisement period
07 Jan 2019
Academic Discipline
Physical Sciences, Chemistry
Contract Type
Fixed Term
Full Time

Location : Sackville Street, Manchester
Closing Date : 07/01/2019
Salary : £32,236 to £39,609 per annum (according to relevant experience)
Employment Type : Fixed Term
Faculty / Organisational Unit : Science & Engineering
Division : Computational and Theoretical Chemistry
Hours Per week : Full Time
Contract Duration : From 1 March 2019 until 31 July 2019

A postdoctoral position of 5 months is available for an outstanding computational/theoretical chemist to undertake research in the field of pKa prediction, according to a method developed in-house called AIBL. The purpose of the position is to show to the molecular software company Lhasa Ltd that AIBL is able to return successful predictions for their case studies. If successful, knowledge transfer funding will be applied for as a follow-up, with an eye on putting AIBL inside their software suite.

Based within the Manchester Institute of Biotechnology, ( at the University of Manchester, you will work with Professor Popelier and his team.

You should have a PhD in computational/theoretical chemistry, ideally combining electronic structure calculations and biomolecular modelling. Expertise in programming and/or scripting, as well as a willingness to learn machine learning is desirable. You should be capable of working under your own initiative and in a research team. Therefore, excellent communication and organisational skills are also required.

Relevant publications:

  1. “Linear free energy relationships between a single gas-phase ab initio equilibrium bond length and experimental pKa values in aqueous solution”, I. Alkorta and P. Popelier, ChemPhysChem, 16, 465-469 (2015).
  2. “Prediction of aqueous pKa values for guanidine-containing compounds using ab initio gas-phase equilibrium bond lengths”, B.A. Caine, C. Dardonville and P.L.A. Popelier, ACS Omega, 3, 3835-3850 (2018).

The School of Chemistry is strongly committed to promoting equality and diversity, including the Athena SWAN Charter for gender equality in higher education. The School holds a Silver Award which recognises their good practice in relation to gender; including flexible working arrangements, family-friendly policies, and support to allow staff to achieve a good work-life balance. We particularly welcome applications from women for this post. Appointment will always be made on merit. For further information, please visit

We positively welcome applications from women, who are currently under-represented at this grade. Appointment will be made on merit.

The University will actively foster a culture of inclusion and diversity and will seek to achieve true equality of opportunity for all members of its community.

Please note that we are unable to respond to enquiries, accept CVs or applications from Recruitment Agencies

Enquiries about vacancy shortlisting and interviews:

Name: Paul Popelier


General enquiries:


Tel: 0161 275 4499

Technical support:


Tel: 0161 850 2004

This vacancy will close for applications at midnight on the closing date

Further Particulars