About the Project
This project aims to develop a new computational tool to predict the relative solubility of complex multifunctional drug molecules in a wide variety of solvents, including pure liquids, mixtures, supercritical fluids, new “green” solvents like ionic liquids or deep eutectics, and even hypothetical, not yet synthesised solvents. We will achieve this through an innovative combination of molecular modelling, which can predict solvation of small molecules very accurately , and advanced machine learning techniques, which can provide sufficient accuracy in a much shorter time frame . By combining the best of physics-based and data-based approaches, the method will strike the right balance between accuracy and computational speed to allow use in an industrial context, while having a strong physical basis to enable rational decision-making. The PhD project will be run in close collaboration with experimental colleagues at Strathclyde’s Center for Continuous Manufacture and Crystallisation (CMAC), and will suit a highly motivated, creative and independent student, preferably with experience in the use of computational modelling methods.
In addition to undertaking cutting edge research, students are also registered for the Postgraduate Certificate in Researcher Development (PGCert), which is a supplementary qualification that develops a student’s skills, networks and career prospects.
Information about the host department can be found by visiting:
Students applying should have (or expect to achieve) a minimum 2.1 undergraduate degree in a relevant engineering/science discipline, and be highly motivated to undertake multidisciplinary research.
 Garrido, N. M. et al. “Using Molecular Simulation to Predict Solute Solvation and Partition Coefficients in Solvents of Different Polarity”, Phys. Chem. Chem. Phys., 2011, 13, 9155.
 Palmer et al. “Random forest models to predict aqueous solubility”, J. Chem. Inf. Model. 2007, 47, 150.
Why not add a message here
Based on your current searches we recommend the following search filters.
Based on your current search criteria we thought you might be interested in these.