Computational Chemist – Crystal Structure Prediction (CSP) | Hybrid | €60k

Experienced in Crystal Structure Prediction? Particularly complex organic molecular crystals and multicomponent solid forms? This could be a really interesting next step.

Ingenio is partnering with Biosimulytics, an innovative UCD spin-out developing advanced computational technologies that are helping transform pharmaceutical drug discovery and development.

Working with leading global pharmaceutical companies and research partners, Biosimulytics is pushing the boundaries of Crystal Structure Prediction (CSP), combining physics-based modelling, molecular simulation and machine learning.

They're now looking for a Computational Chemist with strong, hands-on CSP experience to join their growing scientific team.

What you'll be doing:

Working closely with the CTO and an experienced team of scientists and developers, you'll:

• Develop and improve computational algorithms and workflows for Crystal Structure Prediction.
• Tackle challenging problems involving complex organic molecular crystals and multicomponent solid forms.
• Apply physics-based modelling, molecular simulation and computational chemistry techniques to pharmaceutical R&D challenges.
• Contribute to scientific software development, research projects and technical documentation.
• Support collaborations with leading pharmaceutical companies and research partners.

To be considered for this role, you must have ALL FIVE of the following:

1. Crystal Structure Prediction (CSP) Expertise

Strong, hands-on experience generating, sampling and evaluating predicted structures of organic molecular crystals.

2. Experience with Complex Crystal Structures (Z′ > 1)

Practical experience working with crystal structures containing more than one symmetry-independent molecule in the asymmetric unit (Z′ > 1).

3. Multicomponent Crystal Systems

Demonstrable experience applying CSP methodologies to multicomponent solid forms, particularly salts, solvates and hydrates.

4. Scientific Programming Skills

Strong programming experience, ideally in Python, including parallel programming and version control tools such as Git.

5. Relevant Scientific Qualifications

A PhD (completed or nearing completion) in Chemistry, Physics, Materials Science or Pharmaceutical Science, OR equivalent relevant experience (minimum 2+ years beyond undergraduate level).

⚠️ Important: This is a specialist CSP position, not a general computational chemistry role. Candidates must meet all five requirements above to be considered.

Additional experience that would be valuable:

Experience in any of the following would be a strong advantage:

• DFT and electronic structure modelling tools such as VASP, Quantum ESPRESSO, ORCA, Gaussian or similar.
• Free energy calculations and crystal thermodynamics.
• Machine learning for molecular modelling, interatomic potentials or polymorph screening.
• Graph neural networks and their application to molecular or materials modelling.

Interested?

If you have strong CSP experience, particularly with Z′ > 1 structures and multicomponent crystals, I'd love to hear from you.

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