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The main focus of our research efforts is to facilitate understanding biomolecule interactions and function employing computational tools and, using the gained knowledge, to develop novel computer-aided drug design strategies. The current targets of our interests include human and parasite proteases, antiangiogenic proteins and the G protein-coupled receptors (GPCRs).    

Recently, we have started to work on multiscale modelling of biomaterials for drug delivery applications. Here we are particular interested in molecular simulations of hydrogels to improve drug delivery via microneedles.


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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 and diagnostic applications. 


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School of Pharmacy

Irina Tikhonova

Irina Tikhonova is a molecular modeller focusing her research in computational studies of biomolecules. Prior to moving to the independent research career, Irina had 3.5-year training at the National Institute of Health, Bethesda, USA and 1.5-year training at Institute of Molecular Medicine, Toulouse, France. She holds PhD in medicinal chemistry from Moscow State University supported by the presidential studentship.




  • 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)



Faculty of Medicine, Health & Life Sciences

School of Pharmacy

Materials and Advanced Technologies for Healthcare



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
Years of Study: 2014-2017
Country: Northern Ireland

PhD Title: Understanding the conformational dynamics of the genetic variants of the human FKBPL

Name: Aaron Maquire
Years of Study: 2016-2019
Country: Northern Ireland


Alumni: where are they now?

Dr Balaji Selvam

PhD Title: Bioaminergic Receptors: The Role of a Dynamic Conformational Ensemble in Molecular Recognition, Activation and Drug Design 

Years of Study: 3
Country: India
Current position: Postdoctoral Fellow at University of Illinois, Urbana-Champaign.

Research at Queen's

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