Postdoctoral Research Associate in Computational Chemistry

Job id:161605. Salary:£45,031 - £47,379 per annum Inclusive of London Weighting Allowance.

Posted:26 October 2026. Closing date:08 November 2026.

Business unit:Faculty of Life Sciences & Medicine. Department:Institute of Pharmaceutical Science.

Contact details: Professor Miraz Rahman. k.miraz.rahman@kcl.ac.uk

Location: Waterloo Campus. Category:Research.

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About Us

King’s College London is a world-leading Russell Group university with an outstanding international reputation for research and education. This post will be based in the Drug Discovery Department within the Institute of Pharmaceutical Science and will form part of a multidisciplinary collaboration between Professor Miraz Rahman and Professor Julian Naglik in the Centre for Host-Microbiome Interactions. The project brings together complementary expertise in medicinal chemistry, drug discovery, fungal pathogenesis and host–pathogen interactions, providing an excellent environment for collaborative and translational research.

About The Role

Candida albicans is a major fungal pathogen that can cause severe morbidity and life-threatening infection. A key virulence factor is candidalysin, a peptide toxin secreted by C. albicans hyphae that drives epithelial damage, cell activation and mucosal inflammation.

The postdoctoral researcher will lead the computational chemistry component of a multidisciplinary programme to identify and optimise peptide, peptidomimetic and small-molecule inhibitors of candidalysin. The role will combine molecular modelling, molecular docking, molecular dynamics simulations and structure-based design to understand candidalysin structure, conformational behaviour and interactions with candidate inhibitors.

The researcher will design and optimise peptide and peptidomimetic inhibitors, identify key residues and structural features governing binding and activity, and undertake virtual screening of small-molecule libraries to identify new chemical matter with potential to inhibit candidalysin function. Where appropriate, they will investigate candidalysin in membrane-associated environments and examine how inhibitors may alter toxin conformation, oligomerisation, membrane interaction or other processes required for activity.

A major focus of the role will be the integration of computational predictions with biophysical and biological data. The researcher will rationalise structure–activity relationships, explain differences in inhibitor potency and activity, and use emerging experimental results to refine computational models and guide subsequent design cycles. They will also apply appropriate computational methods to assess binding interactions, conformational behaviour, physicochemical properties and compound developability.

The researcher will work closely with the synthetic medicinal chemist and with Professor Julian Naglik’s team to prioritise compounds for synthesis and biological evaluation, helping to drive an efficient design–make–test cycle.

The researcher will be funded by the BBSRC and based in the laboratory of Professor Miraz Rahman at King’s College London, where they will undertake independent, original research within a multidisciplinary drug-discovery programme.

This is a full time post (35 Hours per week), and you will be offered a fixed term contract until 31/12/2027.

About You

To be successful in this role, we are looking for candidates to have the following skills and experience:

Essential Criteria:

1. PhD in Computational Chemistry, Medicinal Chemistry, Chemical Biology or a closely related discipline (candidates who have recently submitted their PhD thesis are eligible to apply).
2. Research experience in computational medicinal chemistry, including structure-based design and optimisation of bioactive molecules.
3. Demonstrable expertise in molecular modelling, molecular docking and molecular dynamics simulations, including analysis of protein/peptide–ligand interactions.
4. Experience in the computational design and evaluation of peptides, peptidomimetics and/or small-molecule inhibitors, including interpretation of structure–activity relationships.
5. Proficiency with relevant computational chemistry software packages, such as Schrödinger Suite, AutoDock Vina, BIOVIA Discovery Studio or equivalent platforms.
6. Ability to integrate computational predictions with biophysical, biochemical and biological data to rationalise inhibitor activity and guide iterative compound design.
7. Track record of high-quality research, including publications in peer-reviewed journals of international standing.
8. Excellent organisational, analytical, communication and teamwork skills, with the ability to work effectively within a multidisciplinary research team.

Desirable Criteria:

1. Experience in advanced molecular dynamics approaches, membrane-associated simulations, binding-energy calculations and/or other computational methods relevant to peptide–protein interactions.
2. Record of presenting scientific research at national and/or international conferences.
3. Experience in computational workflow development, scripting, cheminformatics and/or bioinformatics approaches relevant to drug discovery.
4. Experience of multidisciplinary collaboration with synthetic chemists, biophysicists and/or biological scientists, particularly in structure-guided inhibitor discovery.
5. Experience of supervising, mentoring or supporting MSc, PhD or other research students.

Downloading a copy of our Job Description

Full details of the role and the skills, knowledge and experience required can be found in the Job Description document, provided at the bottom of the page. This document will provide information of what criteria will be assessed at each stage of the recruitment process.

* Please note that this is a PhD level role but candidates who have submitted their thesis and are awaiting award of their PhDs will be considered. In these circumstances the appointment will be made at Grade 5, spine point 30 with the title of Research Assistant. Upon confirmation of the award of the PhD, the job title will become Research Associate and the salary will increase to Grade 6.

Further Information

At King’s, we believe that the diversity of our community and a culture that is welcoming, open, inclusive and collaborative, are great strengths of the university.

The Equality Act of 2010 protects the rights of our students and staff and provides a framework to fulfil our duties to eliminate unlawful discrimination, harassment and victimisation and in addition, to advance equality of opportunity and foster good relations between those who share a protected characteristic and those who do not. At times, this will include balancing rights and beliefs that can feel in tension.

We are committed to free speech and to academic freedom, believing that our foundational purpose as a university, is to create spaces where a wide range of ideas, including ideas that are controversial, can be discussed and debated, and where members of our community can express lawful views without fear of intimidation, harassment or discrimination.

When engaging in the robust exchange of ideas, we ask that our community is mindful of our Dignity at King’s guidance.

We ask all candidates to submit a copy of their CV, and a supporting statement, detailing how they meet the essential criteria listed in the person specification section of the job description. If we receive a strong field of candidates, we may use the desirable criteria to choose our final shortlist, so please include your evidence against these where possible.

Artificial intelligence (AI) is evolving rapidly, and we recognise its growing role in professional work. Applicants may use AI tools to support preparation of their application, for example to research the role or structure written responses. However, applications must reflect the applicant’s own work and experience. AI tools should not be used during interviews or assessment activities unless this has been agreed in advance as a reasonable adjustment. Further guidance on the use of AI in recruitment can be found here.

We reserve the right to close adverts early due to the volume of applications we receive. While the closing date may change, all adverts will close at 23:59 to allow sufficient time for applications to be submitted on that day.

We encourage you to apply at the earliest opportunity to avoid disappointment as once we have closed a vacancy you will be unable to submit your application.

To find out how our managers will review your application, please take a look at our ‘How we Recruit’ pages.

Interviews are due to be held on November/December.