Project Title: developing of an unbiased theoretical force-field for modelling the crystallisation.

Duration: 1 years starting from Autumn 2019.

Project Supervisor: Dr Davide Tiana

Host Institute: University College Cork

Brief Project Description: Many pharmaceutical solids exhibit polymorphism. As each polymorph can have different pharmaceutically relevant properties, it is crucial in drug-design to find the most stable polymorph in the crystal-phase at the earliest possible stage of development. In fact, the best scenario would be to isolate the most stable pharmaceutical polymorph a priori (i.e. before synthesis). Provide a tool able of doing that is the goal of this project. By developing a new force-field based on cutting-edge quantum chemical topology, the project aims to release a new computational tool for discovering the most stable polymorph of pharmaceutical compounds.

Requirements: PhD in Chemistry (or related area). At least 3 publications in peer-reviewed journals. Demonstrated experience in at least one of these field: Force Field developing; Atoms in Molecules and Interacting Quantum Atoms description of the chemical interactions; Non-covalent interaction; Structure Prediction.

Contact Details: [email protected]