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Unlocking the Stability of Multi-Component Solid Forms

  • Full or part time
  • Application Deadline
    Tuesday, June 04, 2019
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description

A four-year fully funded PhD studentship is available in the group of Dr. Anthony Reilly at Dublin City University with a start date of October 2019. This position is funded through the Synthesis and Solid State Pharmaceutical Centre (SSPC: and Science Foundation Ireland.

Crystallising an API with other molecules, forming a multi-component solid form, is a promising route to overcome critical challenges in drug development, such as poor solubility. However, our understanding of which molecules will form multi-component crystals and their impact on properties is severely limited. This project will use state-of-the-art computational modelling to explore the intermolecular interactions that hold these crystals together, helping us to understand their stability and exploit this information to develop new tools for rapidly predicting the formation of multi-component crystals. Working in tandem with experimentalists and other computational scientists, predictions of stability and solubility of existing pharmaceuticals will be made, to benchmark and improve the computational models.

The project will involve training in and use of first-principles modelling techniques, structure prediction and machine-learning approaches.
The PhD student will become highly skilled in the computational modelling of molecular materials, with a strong focus on industrially relevant applications. The project will involve collaboration with experimental groups based elsewhere within the SSPC and there will also be an opportunity for industrial placements and taking advance graduate courses.

Candidates should hold, or expect to hold, a minimum of an honours bachelor’s degree at 2:1 level (or equivalent) in chemistry, materials science, or a related subject. Prior experience in computational chemistry, solid-state chemistry and/or programming (particularly python) would be beneficial but experience is not essential. Interested candidates should apply by email to Dr. Anthony Reilly, , including a cover letter (1 page) explaining their interest in the project topic and mentioning any relevant background and/or experience and a Curriculum Vitae.

Funding Notes

The studentship will cover fees up to €5,500k pa and a tax-free stipend of €18,500k pa from Sept/October 2019 for four years. Funding is also available for training and travel as part of the studentship.


Recent publications:

Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles: Beilstein J. Org. Chem., 2018, 14, 381–388.

Use of crystal structure informatics for defining the conformational space needed for predicting crystal structures of pharmaceutical molecules: J. Chem. Theory Comput., 2017, 13, 5163–5171.

First-Principles Modeling of Molecular Crystals: Structures and Stabilities, Temperature and Pressure: WIRES Comp. Mol. Sci., 2017, 7, e1294.

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal. Phys. Rev. Lett., 2014, 113, 055701.

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