Assistant Principal Scientist – Computational Chemistry
About the Role
We are seeking a highly experienced Computational Chemist to join a multidisciplinary Chemistry team, supporting the progression of small-molecule drug discovery programmes from hit identification through to late lead optimisation.
Working across medicinal chemistry, computer-aided drug design (CADD), cheminformatics and machine learning, you will bring deep expertise in physics-based computational chemistry, alongside the scientific leadership and hands-on technical capabilities required to influence discovery programmes.
This is an opportunity to make an immediate contribution to active drug discovery projects while helping shape and develop longer-term computational drug discovery capabilities.
Key Responsibilities

• Lead computational chemistry support across small-molecule drug discovery programmes, from hit identification through to lead optimisation.
• Develop and implement computational strategies to guide medicinal chemistry decisions and improve compound potency, selectivity and developability.
• Apply advanced computational chemistry methodologies, including:
• Molecular Dynamics (MD), Free Energy Calculations, Quantum Mechanical (QM) methods, Fragment Molecular Orbital (FMO) calculations, Water thermodynamic analysis, including WaterMap, GIST or equivalent approaches.
• Generate, test and communicate scientific hypotheses that influence compound design and wider project strategy.
• Collaborate closely with medicinal chemists, structural biologists, DMPK scientists and compound profiling teams.
• Develop and implement innovative computational workflows and best practices to strengthen computational science capabilities.
• Evaluate and introduce emerging computational methodologies to improve scientific productivity and decision-making.
• Present complex computational analyses clearly and persuasively, building confidence in computational approaches and influencing multidisciplinary project teams.
• Contribute to scientific mentoring, technical excellence and the continued development of computational chemistry capabilities within the Chemistry team.

Essential Requirements

• PhD in Computational Chemistry, Chemistry, Chemical Physics, Biophysics or equivalent relevant experience.
• Significant industrial experience applying computational chemistry methodologies within small-molecule drug discovery.
• Demonstrated success supporting drug discovery programmes from hit identification through to lead optimisation.
• Strong expertise in physics-based computational chemistry.
• A strong understanding of medicinal chemistry, structure-based drug design and molecular recognition.
• Experience developing computational strategies that directly influence medicinal chemistry decisions.
• Excellent communication and interpersonal skills, with the ability to explain complex scientific concepts, influence multidisciplinary teams and champion evidence-based hypotheses.

Desirable Experience

• Experience developing or implementing novel computational methods and workflows.
• Experience integrating physics-based computational chemistry methods with cheminformatics, machine learning or AI-driven approaches.
• Experience with modern computational chemistry toolkits, such as Schrödinger, OpenEye or equivalent molecular modelling platforms.
• Interest in emerging open-source tools, including OpenMM, with some experience deploying these alongside commercial platforms.
• Experience working with cloud-based or scalable computational infrastructure.
• A track record of scientific innovation demonstrated through publications, presentations or successful implementation of new methodologies.
• Experience mentoring scientists and contributing to the development of computational capabilities within a multidisciplinary research environment.

Location

• Cambridge, UK, Hybrid.

Benefits

• Competitive base
• Bonus
• RSUS
• Extensive benefits package