PhD position: Ab initio refinement of cocrystal screening methods for active pharmaceutical ingredients

The group of Dr. Červinka at the University of Chemistry and Technology Prague, Czechia (@CervinkaGroup, calls for a PhD student in the field of computational chemistry. This position is opened in connection to a JUNIOR STAR research project funded by the Czech Science Foundation.

Modern formulations of drugs often rely on cocrystalline forms the crystal lattice of which is built from multiple chemical species, mainly an active pharmaceutical ingredient and another biocompatible compound being called a coformer in this context. These cocrystalline drug forms often exhibit higher solubility, stability or other beneficial properties when compared to crystals of pure active pharmaceutical ingredients. Since molecular materials tend to crystallize in single-component crystals rather than in cocrystals, the task of finding a suitable coformer for a given active pharmaceutical ingredient may be very tedious and labor demanding. To circumvent the costly experimental trial-and-error attempts, in silico methods can help to preselect a list of possible coformers offering a high probability of forming the cocrystal. Currently available methods focus on screening the electrostatic potential around the assessed molecules and empiric pairing of its maxima and minima for the individual molecules, which enables coformer screening with a fair accuracy for predominantly hydrogen-bonded molecules. This thesis will aim at incorporation of ab initio calculations of molecular interactions that will bring further improvements also for cocrystal screening of larger molecules with prevailing dispersion components of their interactions. Also the impacts of stoichiometry variations and of the spatial packing of the molecules in the cocrystal lattice will be newly considered, greatly enlarging the applicability range of the current cocrystal screening procedures.

We offer

  • Start from September 2024
  • Doctoral scholarship and a work contract
  • Catering allowance
  • Work in a dynamic young research team funded by a prestigious national grant
  • Access to state-of-the-art computational hardware and software
  • Mastering the automation of complex quantum-chemical simulation procedure

We are looking for

  • Highly motivated and responsible graduate student
  • Master degree in physical chemistry, chemical physics, or computational chemistry
  • Experience with performing quantum-chemical calculations of non-covalent interactions or cohesion of bulk materials is welcome
  • Knowledge of Fortran, Matlab, Python, C++ or similar language is welcome.
  • Excellent language skills and communication in English (level B2 or higher)
  • Willingness to travel for conferences or internships abroad
  • Ability to work both independently and to cooperate in a research team

How to apply

Please send your CV, a motivation letter and a potential list of publications. Include also at least one contact reference being able to confirm your profile. Send all documents via email to Tato e-mailová adresa je chráněna před spamboty. Pro její zobrazení musíte mít povolen Javascript.. Applications are accepted until April 15 or until the position is filled. Short-listed candidates will be invited to an online interview.

By providing your personal data in your CV, you give consent to the University of Chemistry and Technology Prague to process and file your CV for the purposes of this selection procedure. At the same time you confirm that your personal data in the submitted CV is true and accurate.