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- Tasks: Lead projects in molecular modelling and develop advanced computational models for pharmaceutical products.
- Company: Join a large global organisation with a focus on innovation and collaboration.
- Benefits: Enjoy a hybrid work model, competitive salary, and opportunities for contract extension.
- Why this job: Make a real impact in the pharmaceutical industry by bridging theory and practical applications.
- Qualifications: Experience in computational science, molecular modelling, and programming skills required.
- Other info: Dynamic role with potential for career growth and collaboration with experts.
The predicted salary is between 36000 - 60000 £ per year.
A large global organization are looking for a Computational Scientist (Molecular Modelling) to lead a specialized project aimed at bridging the gap between theoretical simulations and practical experimental validation for API solid-state stability. This will be a 12 months contract with the possibility for extensions. The role will be worked on a hybrid / remote basis from the UK.
Key Responsibilities / Objectives:
- Establish a quantifiable formulability score or classification system for API solid forms to minimize instability risks and support the development of small‑molecule pharmaceutical products.
Core Outcomes:
- Development and validation of advanced computational models using first‑principles and mesoscale simulation methods (DFT, phonon calculations, lattice dynamics, kinetic Monte Carlo).
- Rigorous comparison of simulation results with experimental data.
- Actionable insights to guide process optimization and solid‑form selection.
Computational Model Development:
- Develop, optimize, and execute integrated computational simulations.
- First‑principles methods: Density Functional Theory (DFT), phonon calculations, lattice dynamics.
- Mesoscale models: Kinetic Monte Carlo (kMC).
- Build models addressing both intrinsic crystal stability and process‑condition stability.
- Ensure reproducible computational environments, including code, documentation, and configuration files.
Simulation Validation & Dataset Creation:
- Produce a complete, validated dataset of simulation outputs covering intrinsic and process‑related stability aspects.
- Perform systematic validation against available experimental data.
- Ensure data consistency, compatibility, and traceability.
Analysis, Reporting & Formulability Scoring:
- Deliver detailed analytical reports on model methodology, findings, and interpretations.
- Develop a formulability score or ranking framework to assess API developability.
- Provide scientific insights that support process optimization and solid‑form selection.
Data Processing & Programming:
- Build and document scripts, tools, and prototype pipelines for data processing, integration, transformation, and validation.
- Support future automation by internal teams while not being responsible for full deployment.
Project Governance & Collaboration:
- Participate in structured governance with defined control gates:
- Initial model setup & validation.
- Mid‑project review & go / no-go decisions.
- Final validation & project review.
- Communicate progress, risks, and adjustments to simulation methods or data workflows.
Computational Scientist – Molecular Modelling, API, DFT, kMC - Hybrid, UK in Leeds employer: MRP-Global
Contact Detail:
MRP-Global Recruiting Team
StudySmarter Expert Advice 🤫
We think this is how you could land Computational Scientist – Molecular Modelling, API, DFT, kMC - Hybrid, UK in Leeds
✨Tip Number 1
Network like a pro! Reach out to professionals in the computational science field on LinkedIn or at industry events. We can’t stress enough how valuable personal connections can be in landing that dream job.
✨Tip Number 2
Show off your skills! Prepare a portfolio showcasing your previous projects, especially those involving DFT and kMC simulations. We want to see your work in action, so make it easy for potential employers to understand your expertise.
✨Tip Number 3
Practice makes perfect! Conduct mock interviews with friends or mentors to refine your responses to common questions in computational science. We all know that confidence is key, so let’s get you feeling ready to impress!
✨Tip Number 4
Apply through our website! We’ve got a streamlined application process that makes it easy for you to showcase your skills and experience. Don’t miss out on opportunities – let’s get your application in today!
We think you need these skills to ace Computational Scientist – Molecular Modelling, API, DFT, kMC - Hybrid, UK in Leeds
Some tips for your application 🫡
Tailor Your CV: Make sure your CV is tailored to the role of Computational Scientist. Highlight your experience with molecular modelling, DFT, and kMC, and don’t forget to mention any relevant projects that showcase your skills in bridging theoretical simulations with experimental validation.
Craft a Compelling Cover Letter: Your cover letter is your chance to shine! Use it to explain why you’re passionate about this role and how your background aligns with the key responsibilities. Be specific about your experience with computational models and how you can contribute to minimising instability risks in API solid forms.
Showcase Your Analytical Skills: In your application, make sure to highlight your analytical skills and experience in delivering detailed reports. Mention any previous work where you developed scoring systems or frameworks, as this will resonate well with our focus on formulability scoring.
Apply Through Our Website: We encourage you to apply through our website for a smoother application process. It’s the best way for us to keep track of your application and ensure it gets the attention it deserves. Plus, it shows you’re keen on joining our team!
How to prepare for a job interview at MRP-Global
✨Know Your Models Inside Out
Make sure you’re well-versed in the computational models mentioned in the job description, like DFT and kMC. Be ready to discuss your experience with these methods and how you've applied them in past projects. This shows you’re not just familiar with the theory but can also translate it into practical applications.
✨Prepare for Technical Questions
Expect some technical questions that dive deep into molecular modelling and simulation validation. Brush up on your knowledge of phonon calculations and lattice dynamics. Practising explaining complex concepts in simple terms can help you communicate effectively during the interview.
✨Showcase Your Problem-Solving Skills
Think of specific examples where you’ve tackled challenges in computational modelling or data validation. Highlight how you approached the problem, the methods you used, and the outcomes. This will demonstrate your analytical skills and ability to deliver actionable insights.
✨Emphasise Collaboration and Communication
Since the role involves project governance and collaboration, be prepared to discuss how you’ve worked with teams in the past. Share examples of how you communicated progress and managed risks in previous projects. This will show that you can work well in a hybrid environment and contribute to team success.
