1. PhD Studentship
Computational Modelling of Nucleation and Growth of Organic Crystals from Solution
Applications are invited for a three-year funded PhD studentship starting in October 2014 under the supervision of Dr
Devis Di Tommaso in the School of Biological & Chemical Sciences at Queen Mary University of London. The
student will apply computational chemistry methods for simulating the nucleation and growth of organic crystals, and
predicting molecular crystal polymorphism during crystallization from solution.
Description of the project: Polymorphism, the ability of a molecule to crystallize in more than one structure, is a
major threat in the manufacturing of active pharmaceutical ingredients as two polymorphs can have different
bioavailability, stability and therapeutic properties as drug substance. The ability to control the polymorphism of
crystals during crystallization from solution is a challenging, albeit fundamental aspect for the synthesis of
pharmaceuticals, and the approach that is most commonly adopted to control the formation of organic crystals is the
modification of the solution chemistry (nature of the solvent and concentration type of additives), but this vital
strategy is still, by and large, empirical and based on trial-and-error.
The aim of this research project is to develop and apply state-of-the-art computational chemistry techniques to
simulate the nucleation and growth of molecular crystals from complex solution environments, determine how the
solution chemistry affects the formation of organic crystals, and develop accurate theoretical methodologies for the
prediction of molecular crystal polymorphism during crystallization from solution.
The student will gain a detailed knowledge of computational chemistry methods, including density functional theory,
molecular dynamics, free energy methods, and in the development and validation of force-fields. Transferable skills
such as design and implementation of modular computer codes, and soft skills such as reporting of results orally and
writing, in both academic and industrial settings, project planning and management will also be developed.
Work will be carried out in the Theoretical & Computational Chemistry Lab housed in the state-of-the-art Joseph
Priestley building, where the student will be equipped with a high-performance workstation and given access to
institutional and national supercomputing facilities.
Eligibility: Applications are invited from outstanding candidates of any nationality holding or expecting to gain a
degree in Chemistry, Physics, or related subject, and an interest in computational research. Experience in
computational modelling is desirable but not essential. The position is fully funded for 3 years and covers PhD tuition
fees and a tax free stipend (starting at £15,726 in 2013).
Informal enquires are strongly encouraged. Contact Dr Devis Di Tommaso (d.ditommaso@qmul.ac.uk) along with a
CV. The deadline for formal applications is 1st
June 2014, but applications will be considered in the order that they
are received and the position will be considered filled when a suitable candidate has been identified.
Email: d.ditommaso@qmul.ac.uk
Webpage: http://webspace.qmul.ac.uk/dditommaso/