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

Computational Chemistry List, Ltd. (CCL); Cambridge; On-site; GBP 70,000 - 90,000; Full time

Job summary

A global pharmaceutical company in Cambridge is seeking a Senior Scientist specializing in Free Energy Calculations to advance drug discovery. The role focuses on integrating state-of-the-art simulation methods into the drug discovery process. Ideal candidates hold a Ph.D. and possess extensive experience in free energy simulations and collaboration in interdisciplinary settings. Competitive compensation and professional growth opportunities are offered.

Benefits

Competitive salary

Comprehensive health and welfare benefits

Support for international relocation

Qualifications

• 5+ years of postdoctoral experience.
• Strong expertise in free energy simulations and molecular dynamics.
• Familiarity with hybrid approaches combining physics-based methods and ML/AI is a strong plus.

Responsibilities

• Applying and refining ABFE and RBFE workflows in drug discovery.
• Monitoring methodological advances in free energy and hybrid physics/ML modeling approaches.
• Collaborating with internal computational scientists for model validation.

Skills

Free energy simulations (ABFE/RBFE)

Molecular dynamics

Programming and scripting skills (Python, Bash)

Collaboration and communication skills

Education

Ph.D. in computational chemistry, physics, structural biology, or a related field

Tools

OpenMM

GROMACS

Schrdinger FEP+

pmx

SOMD

Job description

https://server.ccl.net/cca/jobs/joblist/mess0064443.shtml

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

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Date: Fri May 2 07:11:38 2025
Subject: 25.05.02 Senior Scientist, Free Energy Calculations, Orion Pharma, Cambridge, UK

Job DescriptionOrion 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. If you are passionate about advancing physics-based modeling and enabling its widespread, reliable use in small molecule design, we want to hear from you. We are on a bold digital transformation journey to redefine pharmaceutical R&D through the power of data, machine learning, and AI. As part of this mission, we are building a world-class digital R&D ecosystem that integrates scientific innovation with cutting‑edge technology. We are pawing our way to the future by transforming how we discover and design small‑molecule therapeutics, integrating computational methods with domain expertise in medicinal chemistry, biology, and pharmacology. Join us at the forefront of this transformation and help accelerate the discovery and development of new therapies for patients around the world. About your roleAs Senior Scientist, you will be responsible for ensuring that state‑of‑the‑art free energy methods are robustly integrated into Orions drug discovery toolbox. Your role combines scientific development and internal consulting: you will both innovate new modeling capabilities and act as an expert enabler for other computational scientists who directly support medicinal chemistry and project teams. You will work closely with peers across molecular modeling, cheminformatics, and ML/AI, helping elevate how physics‑based approaches are used for hit evaluation, hit‑to‑lead progression, and lead optimization. While your focus will be on binding free energy simulations, your scope can include other molecular dynamics and hybrid modeling approaches combining physics and machine learning.

Your key responsibilities

• 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, Schrdinger 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.

This is a full‑time position based in Cambridge, UK. In this position, you will report to the Head of Computational Design based in Espoo, Finland.

What we offer

At Orion, your work directly contributes to improving the lives of patients worldwide. We provide:

• 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.
• Competitive salary, comprehensive health and welfare benefits, and support for international relocation.
• At Orion, your work creates true impact and well‑being for our customers, patients and society at large. Our culture of friendliness, respect, mutual appreciation and diversity creates a safe working environment where you can strive for excellence. We offer a wealth of career paths and development opportunities that support the development of innovative solutions and improving the quality of life.

Our expectations

To be successful in this role, we expect you to have:

• Ph.D. in computational chemistry, physics, structural biology, or a related field.
• 5+ years of postdoctoral 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, Schrdinger 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.

How to apply and additional information

If this opportunity excites you, we encourage you to apply! Please submit your cover letter and CV by 25th May 2025, and tell us how you would advance the use of free energy simulations in modern drug discovery. You can find the job among our open positions on our website at https://www.orionpharma.com/careers/

Unit description

Orions pharmaceutical innovations are created within its R&D organization. We employ around 400 top professionals in the field of drug discovery and development. We work globally: in Espoo and Turku in Finland, in Nottingham in England and in New York, NY, USA. Orion R&D and the Innovative Medicines business division are dedicated to making a transformation to become a global player in the pain and oncology therapy areas. Our Medicine Design Department plays a critical role in drug discovery, from target validation to clinical candidate nomination. The Molecular Prospecting and Modeling Unit defines hit‑finding strategies and supports all phases of early drug discovery. Our team combines structural biology, cheminformatics, molecular modeling, and AI‑driven design to provide computational expertise across Orion R&D.

About Us

Orion is a globally operating Finnish pharmaceutical company a builder of well‑being for over a hundred years. Orion provides meaningful work for more than 3 600 Orionees in Finland and abroad. Orion is known as a responsible and reliable employer where we value each other, strive for the best and build for tomorrow. We develop, manufacture and market human and veterinary pharmaceuticals and active pharmaceutical ingredients. Orion has an extensive portfolio of proprietary and generic medicines and consumer health products. The core therapy areas of our pharmaceutical R&D are oncology and pain. Proprietary products developed by Orion are used to treat cancer, neurological diseases and respiratory diseases, among others.