Job Description
Computational Scientist – Molecular Modelling & Simulation
A UK-based early-stage life sciences company is building novel molecular technologies for selective interactions in complex chemical environments. We are looking for a computational scientist to design, run, and scale modelling workflows across peptide- and protein-based systems involving non-standard metal interactions.
This is a hands-on role with real influence on experimental direction. You will develop docking and molecular dynamics pipelines, refine binding geometries and stability, contribute to custom parameterisation strategies, and translate modelling outputs into clear priorities for high-throughput experimental testing. The role involves close collaboration with an in-house experimental team and exposure to IP-generating work from an early stage.
Experience we’re looking for:
• Molecular docking and MD in applied or production-style workflows
• Modelling metal coordination in biomolecular systems (beyond standard biological ions)
• Python and Linux for scientific automation
• Comfort working with HPC/GPU environments
Nice to have:
• QM or QM/MM methods
• Enhanced sampling or free-energy approaches
• Peptide or protein design experience
• Experience in fast-moving or early-stage environments
UK-based, hybrid/remote
Fixed four-day working week
£42–46k + benefits
* Confidential enquiry welcome.