Postdoctoral Research Associate in Computational Chemistry in London

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:

• 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).
• Research experience in computational medicinal chemistry, including structure‑based design and optimisation of bioactive molecules.
• Demonstrable expertise in molecular modelling, molecular docking and molecular dynamics simulations, including analysis of protein/peptide–ligand interactions.
• Experience in the computational design and evaluation of peptides, peptidomimetics and/or small‑molecule inhibitors, including interpretation of structure–activity relationships.
• Proficiency with relevant computational chemistry software packages, such as Schrödinger Suite, AutoDock Vina, BIOVIA Discovery Studio or equivalent platforms.
• Ability to integrate computational predictions with biophysical, biochemical and biological data to rationalise inhibitor activity and guide iterative compound design.
• Track record of high‑quality research, including publications in peer‑reviewed journals of international standing.
• Excellent organisational, analytical, communication and teamwork skills, with the ability to work effectively within a multidisciplinary research team.
• Experience in advanced molecular dynamics approaches, membrane‑associated simulations, binding‑energy calculations and/or other computational methods relevant to peptide–protein interactions.
• Record of presenting scientific research at national and/or international conferences.
• Experience in computational workflow development, scripting, cheminformatics and/or bioinformatics approaches relevant to drug discovery.
• Experience of multidisciplinary collaboration with synthetic chemists, biophysicists and/or biological scientists, particularly in structure‑guided inhibitor discovery.
• 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.

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