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Computational Scientist – Molecular Modelling, API, DFT, kMC - Hybrid, UK

Computational Scientist – Molecular Modelling, API, DFT, kMC - Hybrid, UK

Hybrid

England, United kingdom

Freelance

13-01-2026

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Skills

Go Dynamics Programming Organization

Job Specifications

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.

About the Company

SAP & Technology Recruitment Specialists MRP Global provides SAP & Technology Professionals to global & local organisation that require contract and permanent recruitment services; we are able to source local and international resources taking into account language and cultural requirements. Experts in the delivery of SAP Recruitment services; SAP ECC, BI, HANA, Fiori, HCM, Successfactors, CRM, CRM C4C, SCM, BASIS Netweaver, Data Migration, ABAP, PI, Security, GRC, Hybris, Ariba Specialists in the SAP industry specific so... Know more