Two fully funded 3.5-year PhD Studentships are available in the Department of Chemical Engineering, University College London, UK. Details and links are provided below.

Candidates will have or are expected to obtain an excellent first degree in Chemical Engineering, Chemistry, Physics, Computational Science or an associated discipline. Prior research experience, together with the ability to analyse, develop and solve open-ended research problems is essential. Desirable qualifications include knowledge in physical chemistry, molecular simulation techniques, programming, and UNIX-based operative systems. These posts are open to UK/EU citizens.

For further information, please contact Dr Matteo Salvalaglio [email protected].

PhD studentship 1: Understanding the impact of conformational complexity on the crystallizability of APIs with molecular simulations and data-science methods (starting February 2021 at the earliest). This studentship is focussed on the application and development of molecular dynamics and data science methods to investigate the role of conformational complexity in the definition of crystallizability of Active Pharmaceutical Ingredients (APIs). The PhD project is partially funded by, and in collaboration with Pfizer.

Leveraging recent results obtained within the context of a collaboration between Pfizer and the Molecular Modelling and Engineering group at UCL Chemical Engineering we propose to combine enhanced sampling simulation methods, and unsupervised clustering approaches to develop systematic computational protocols that will enable to identify conformational states for complex molecules in explicit solution, to evaluate their relative free energy accounting for solvent conformational entropy contributions, and to identify conformational kinetic bottlenecks that may be responsible for inducing conformational polymorphism or hindering altogether the crystallizability of an API. The adoption of data-driven strategies for the analysis of the conformational space of complex APIs will represent a key aspect of this project.

https://www.findaphd.com/phds/project/understanding-the-impact-of-conformational-complexity-on-the-crystallizability-of-apis-with-molecular-simulations-and-data-science-methods/?p128213

PhD studentship 2: Modelling the nucleation of conformational polymorphs from solution using enhanced-sampling methods (starting June 2021). This studentship is focussed on the application of enhanced sampling techniques (Metadynamics, and Adiabatic Bias Molecular Dynamics) to investigate the nucleation from solution of conformational polymorphs of organic molecules. The project will aim to elucidate molecular mechanisms at the basis of the conformational selection process taking place during the assembly of conformational polymorphs, a process that affects the vast majority of technologically relevant organic crystalline products.

The project will have a method development component cantered around the definition of generally applicable order parameters based on the probability density of molecular descriptors, inspired by those employed by Gimondi et al [1] and Gobbo et al. [2]. The PhD project is partially funded by, and in collaboration with XtalPi.