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- Tasks: Lead innovative projects in molecular modelling and bridge theory with practical experiments.
- Company: Join a large global organisation at the forefront of pharmaceutical development.
- Benefits: Enjoy a hybrid work model, competitive pay, and opportunities for contract extension.
- Why this job: Make a real impact on drug stability and contribute to groundbreaking scientific advancements.
- Qualifications: Experience in computational science, particularly with DFT and simulation methods.
- Other info: Collaborative environment with potential for career growth and skill enhancement.
The predicted salary is between 36000 - 60000 £ per year.
A large global organization is 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‑month 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.
- Develop, optimise, and execute integrated computational simulations.
- First‑principles methods: Density Functional Theory (DFT), phonon calculations, lattice dynamics.
- 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 optimisation 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: Final validation & project review.
- Communicate progress, risks, and adjustments to simulation methods or data workflows.
Seniority level: Mid‑Senior level
Employment type: Contract
Job function: Information Technology
Industries: IT Services and IT Consulting
Computational Scientist – Molecular Modelling, API, DFT, kMC - Hybrid, UK 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
✨Tip Number 1
Network like a pro! Reach out to professionals in the field of computational science, especially those working with molecular modelling. Attend industry events or webinars, and don’t be shy about sliding into DMs on LinkedIn. We all know that sometimes it’s not just what you know, but who you know!
✨Tip Number 2
Prepare for interviews by brushing up on your technical skills and being ready to discuss your past projects. Think about how your experience with DFT and kMC can solve real-world problems. We want to see you shine, so practice explaining complex concepts in simple terms!
✨Tip Number 3
Showcase your work! Create a portfolio or GitHub repository that highlights your computational models and any scripts you've developed. This gives potential employers a tangible look at your skills and creativity. We love seeing what you can do!
✨Tip Number 4
Don’t forget to apply through our website! It’s the best way to ensure your application gets seen by the right people. Plus, we’re always looking for passionate candidates who are eager to bridge the gap between theory and practice in molecular modelling.
We think you need these skills to ace Computational Scientist – Molecular Modelling, API, DFT, kMC - Hybrid, UK
Some tips for your application 🫡
Tailor Your CV: Make sure your CV is tailored to highlight your experience with molecular modelling and computational methods like DFT and kMC. We want to see how your skills align with the role, so don’t hold back on showcasing relevant projects!
Craft a Compelling Cover Letter: Your cover letter is your chance to shine! Use it to explain why you’re passionate about bridging theoretical simulations with practical applications. We love seeing enthusiasm, so let your personality come through while keeping it professional.
Showcase Your Technical Skills: Be specific about your technical skills in your application. Mention any experience with simulation validation, dataset creation, or programming tools you've used. We’re looking for candidates who can hit the ground running, so make it clear how you can contribute!
Apply Through Our Website: We encourage you to apply directly through our website. It’s the best way to ensure your application gets into the right hands. Plus, you’ll find all the details you need about the role and our company culture there!
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 relevant to the role, especially DFT and kMC. Be ready to discuss your experience with these methods and how you've applied them in past projects.
✨Prepare for Technical Questions
Expect technical questions that dive deep into simulation validation and dataset creation. Brush up on how to ensure data consistency and compatibility, as well as how to validate against experimental data.
✨Showcase Your Analytical Skills
Be prepared to talk about how you’ve delivered analytical reports in the past. Highlight any frameworks or scoring systems you’ve developed, particularly those related to formulability scoring for APIs.
✨Demonstrate Collaboration and Communication
Since this role involves project governance and collaboration, think of examples where you’ve effectively communicated progress and risks in a team setting. Show that you can work well with others and keep everyone informed.
