Senior Scientist, Energy Calculations, Orion Pharma, Cambridge, UK

25.05.02 Senior Scientist, Free Energy Calculations – Orion Pharma, Cambridge, UK

Orion is seeking a technically skilled and scientifically curious Senior Scientist Free Energy Calculations to join our Molecular Prospecting and Modeling Unit. This role is ideal for a physicochemically minded expert who wants to deepen and expand the application of absolute and relative binding free energy (ABFE/RBFE) simulations in drug discovery. You will play a key role in advancing physics‑based modeling and enabling its use in small molecule design.

• Applying and refining ABFE and RBFE workflows to support compound optimization decisions in drug discovery.
• Evaluating and implementing existing software solutions (e.g., OpenMM, pmx, GROMACS, SOMD, Schrodinger FEP+) for robust and efficient simulation workflows.
• Monitoring methodological advances in free energy and hybrid physics/ML modeling approaches, and exploring their applicability.
• Collaborating with internal computational scientists to validate models and design production‑ready simulation setups.
• Guiding the development of best practices and internal protocols for simulation‑based predictions.
• Contributing to scientific publications and engaging with external collaborations where relevant.

• Ph.D. in computational chemistry, physics, structural biology, or a related field.
• 5+ years of post‑doctoral experience.
• Strong expertise in free energy simulations (ABFE/RBFE) and molecular dynamics.
• Hands‑on experience with one or more simulation platforms (e.g., OpenMM, GROMACS, pmx, Schrodinger FEP+, SOMD).
• Understanding of statistical mechanics and force field fundamentals.
• Familiarity with hybrid approaches combining physics‑based methods and ML/AI is a strong plus.
• Programming and scripting skills (e.g., Python, Bash) and ability to work with HPC/cloud environments.
• Strong communication and collaboration skills to effectively support internal modelers and align modeling strategies.
• Fluent written and spoken English.
• Experience in an industrial drug discovery setting is valued but not required.

• Competitive salary, comprehensive health and welfare benefits, and support for international relocation.
• A collaborative and scientifically ambitious environment with top‑tier professionals.
• Opportunities to shape how simulation‑based methods guide drug discovery at scale.
• Access to high‑quality biological and chemical data and modern computational resources.
• Opportunities for publishing and participation in external scientific networks.

If this opportunity excites you, please submit your cover letter and CV by 25th May 2025. Tell us how you would advance the use of free energy simulations in modern drug discovery. Apply through the job posting at

Direct link to the application page: (Use the "Apply for this Job" box below).-saasf

Orion is a globally operating Finnish pharmaceutical company that has built well‑being for over a hundred years. It employs around 400 professionals in drug discovery and maintains R&D offices in Espoo and Turku (Finland), Nottingham (England), and New York (USA).