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

MRP-Global; Southampton; Hybrid; GBP 50,000 - 70,000; Full time

Job summary

A large global organization is seeking a Computational Scientist (Molecular Modelling) to lead a project bridging theoretical simulations with experimental validation. The successful candidate will develop computational models and validate datasets for API solid-state stability. This is a 12-month contract with potential extensions, offering a hybrid work arrangement. Candidates should have a strong background in computational modeling, data analysis, and programming.

Qualifications

• Experience in computational modeling and molecular dynamics.
• Strong background in data analysis and validation.
• Proficient in programming and building automation tools.

Responsibilities

• Establish a formulability score for API solid forms.
• Develop and validate computational models.
• Produce validated datasets of simulation outputs.
• Deliver analytical reports on findings and insights.

Skills

Computational modeling

Molecular dynamics

Data analysis

Programming skills

Collaboration

Education

PhD in computational physics, chemistry, or related field

Tools

Density Functional Theory (DFT)

Kinetic Monte Carlo (kMC)

Job description

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.