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PhD position in Computational Materials Science ... (No replies)
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In a nutshell: The Sosso Group at the University of Warwick (UK) in collaboration with AstraZeneca are seeking an outstanding candidate for a fully-funded PhD Studentship within the framework of the HetSys CDT (the EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems).
Project Overview: The solubility of pharmaceutical drugs determines to what extent they can be absorbed in our bodies. Machine learning algorithms can predict the solubility of novel drugs without the need of actually synthesising them - thus saving substantial time and money. However, we currently infer solubility from the structure of single molecules in vacuum - a sub-optimal approach ignoring interatomic interactions. This PhD studentship, supported by AstraZeneca, will address this pitfall by generating three-dimensional molecular models of crystalline drugs polymorphs and simulate their dissolution by means of enhanced sampling simulations. These results will then be used to construct a machine learning framework that will unravel the atomistic origins of drugs solubility by embracing the full complexity of their three-dimensional structure.
Timing & Getting in touch: The studentship (fully funded throughout the 4-year programme) will commence in October 2020 but we are aiming to secure a strong candidate within the end of January 2020. If you are interested in applying, please do get in touch sooner rather later with Dr. Gabriele C. Sosso at [email protected]. Informal enquires are welcome.
Requirements: We are looking for enthusiastic students from across the physical sciences who enjoy using their mathematical skills and thinking flexibly to solve complex problems. We require at least a 2.1 honours degree at BSc or an integrated Masters degree (e.g. MPhys, MChem, MSci, MEng etc.) in a physical sciences, mathematics or engineering discipline. Familiarity with machine learning techniques is not essential. A strong background in materials science and/or physical chemistry is desirable but not essential. Previous experience with molecular simulations (particularly classical molecular dynamics and enhanced sampling techniques) and statistical mechanics is desirable but not essential.
A decent level of coding skills (in any programming/scripting language: Fortran, C++, Python...) is an essential requirement.
Funding: The HetSys CDT provides funding for the four-year programme to UK and EU students (who meet the required UK residency criteria). For other EU students, fee-only funding is available. The studentships pay a stipend to cover maintenance as well as paying the university fees and research training support. The stipend is at the standard UKRI rate (for 2019/20 that is £15,009 per annum).