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.