Computational Scientist (Molecular Dynamics and Biomolecular Simulation)

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Full time
Location: London
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Job offered by: S27a
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Ready to shape the future of drug discovery?

About us

Axiom Therapeutics is a growing techbio start-up located in London, UK, developing cutting-edge AI for drug discovery and backed by top EU and US deeptech VCs. Our mission is to design small molecule drugs for the hardest-to-treat human diseases. Responsibilities

Lead and manage multiple complex scientific projects to drive Axiom's research mission forward.

Design and implement biomolecular simulation pipelines to evaluate small molecule drugs and proteins.

Build and maintain internal tools for data preparation for simulations of small molecules and proteins.

Research and develop the latest techniques in the field and apply these to Axiom's internal tooling.

Work closely with our ML scientists to integrate their latest advances into Axiom's simulation platform.

Be part of an interdisciplinary computational team advancing AI + physics in small molecule drug discovery.

Requirements

PhD/Postdoc in computational/theoretical chemistry, molecular physics/engineering (or related field) OR M.S + 3 years experience in computational drug discovery.

Published track record in method development or application of biomolecular simulation techniques, including one or more of molecular dynamics, protein-ligand docking, QM/MM or free-energy methods (e.g., FEP).

Proficiency with (bio)molecular simulation packages such as LAMMPS, OpenMM or equivalents.

Experience curating, transforming and preparing biomolecular data for simulations with RDKit, OpenBabel etc.

Strong Python skills in scientific software development.

Excellent communication skills in English and proven ability to work in interdisciplinary teams.

Desirable

Extensive experience with molecular dynamics/free energy methods for small molecule drug discovery.

Proficiency in running distributed compute (CPU/GPU) on clusters/cloud.

Familiarity with modern scientific software practices (version control, containerisation, continuous integration etc) and an enthusiasm for writing clear, performant code.

Familiarity with ML frameworks (PyTorch, JAX or similar) and machine-learned potential energy surfaces.

Previous computational drug discovery experience in industry.

If you do not quite fulfil all of the requirements or are not sure which of our open roles is right for you then don’t worry, apply anyway. Position type

Full-time role in Marylebone, London, with a hybrid schedule (majority in-office weekly).

Starting ASAP.

Benefits

Competitive salary and meaningful equity.

Key contributor: set the direction of Axiom’s computational research from Day 1.

Contribute to cutting-edge computational and chemical research.

More benefits as we grow — with the ability to influence which benefits are added.

Ready to apply?

We review applications on a rolling basis, so apply today and join us in transforming the future of small molecule drug discovery!

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