Research Interests
Open to PhD applications in the field of
- Multiscale modelling of biomolecular systems (peptides, proteins, allosteric drugs and membrane)
- Pharmaceutical materials (hydrogels and polymers)
- Nanostructures to improve therapeutic targeting
- Diagnostic applications.
Current Research Opportunities
- Computer Simulations of G protein-coupled Receptors
- CITI-GENS DTP Understanding allosteric and biased GPCR signalling from computer simulations and mutagenesis
Public outreach & key achievements
- Development of a complex analysis of simulation data and simulation methodologies (Selvam et al, J Chem Inf Model, 2013)
- Contribution to the development of a new concept in pharmacology (Grundmann et al, Cell Chem Bio, 2016)
- Structural characterization of biased signalling in the CCK2 receptors (Magnan et al, J Am Chem Soc, 2013)
- Structure-function studies of cysteine and serine proteases (Smith et al, J Bio Chem, 2016)
Research students
| PhD Title | The role of dynamic conformational ensembles in substrate recognition, mechanism of inhibition and drug design against the malaria M1 aminopeptidase |
| Name | Daniel Moore |
| Country | Northern Ireland |
| Year of Study | 2014-2017 |
| PhD Title | Understanding the conformational dynamics of the genetic variants of the human FKBPL |
| Name | Aaron Maquire |
| Country | Northern Ireland |
| Year of Study | 2016-2019 |
Alumni: Where are they now
| PhD Title | Bioaminergic Receptors: The Role of a Dynamic Conformational Ensemble in Molecular Recognition, Activation and Drug Design |
| Name | Dr Balaji Selvam |
| Year of Study | 3 |
| Country | India |
| Current Position | Postdoctoral Fellow at University of Illinois, Urbana-Champaign. |