Computational Scientist – Molecular Modelling, API, DFT, kMC - Hybrid, UK
Posted 1 week ago by MRP-Global
Negotiable
Undetermined
Hybrid
England, United Kingdom
Summary: A global organization seeks a Computational Scientist specializing in Molecular Modelling to lead a project focused on linking theoretical simulations with experimental validation for API solid-state stability. The role is a 12-month contract with potential extensions, offering a hybrid/remote working arrangement from the UK. The position involves developing computational models and validating them against experimental data to support pharmaceutical product development.
Key Responsibilities:
- Establish a formulability score or classification system for API solid forms.
- Develop and validate advanced computational models using DFT, phonon calculations, lattice dynamics, and kinetic Monte Carlo methods.
- Compare simulation results rigorously with experimental data.
- Provide actionable insights for process optimization and solid-form selection.
- Ensure reproducible computational environments, including code and documentation.
- Create a validated dataset of simulation outputs covering stability aspects.
- Deliver detailed analytical reports on model methodology and findings.
- Develop a formulability scoring framework for API developability assessment.
- Build and document scripts and tools for data processing and validation.
- Participate in project governance and communicate progress and risks.
Key Skills:
- Expertise in computational modelling and molecular simulations.
- Proficiency in first-principles methods (DFT) and mesoscale models (kMC).
- Strong analytical and problem-solving skills.
- Experience in data processing and programming.
- Ability to produce detailed reports and communicate findings effectively.
- Familiarity with project governance and collaboration.
Salary (Rate): undetermined
City: undetermined
Country: United Kingdom
Working Arrangements: hybrid
IR35 Status: undetermined
Seniority Level: undetermined
Industry: Other
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.