My Research & Publications
Chloride Selective Transporters (2025)
This paper discusses the design, synthesis and characterisation of a new class of chloride selective transporters. The work includes computational modelling to rationalise the origin of selectivity using both classical MD in solution and membrane environments and DFT calculations.
Chem. Eur. J. 2025, 0, e202502033
Stimuli-Responsive Transporters (2024)
Study of hydrazone-based transporters which can be activated using various stimuli, with my contributions including both DFT and MD simulations to understand the mechanism of action.
Nanoscale, 2024,16, 21545-21553
Logic-Gated Transporters (2024)
Study of amide-based transporters which can be orthogonally activated using various stimuli, with my contributions including DFT calculations of the active conformations of the molecules.
Angew. Chem. 2024, 136, e202403314
Contributions to MLPtrain
I am an active contributor to MLPtrain, a Python package designed for training and evaluating machine learning interatomic potentials (MLIPs) for molecular simulations. My contributions include developing new features for carrying out training for potentials designed for modelling processes in solvent.
For a complete list of my publications, you can also refer to my Google Scholar profile.