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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.

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