Our Research

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Computational chemistry, medicinal chemistry, biochemistry, chemical biology, molecular pharmacology, computational biology, molecular and structural biology, computer-aided drug design, chemoinformatics, bioinformatics and multiscale modelling of biomaterials.  

Research Statement

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. In collaboration with pharmacologists and medicinal chemists we also immediately apply our computational protocols and predictions to identify functionally important residues in proteins and pharmacologically useful compounds. The current targets of our interests include parasite enzymes (collaboration with Prof. John Dalton, School of Biological Sciences), human enzymes (Prof. Chris Scott, Dr. Lorraine Martin, Pharmacy), antiangiogenic proteins (collaboration with Prof. Tracy Robson, RCSI) and the G protein-coupled receptors (GPCRs) with diabetes, obesity and schizophrenia disease application (national and international mutidisciplinary collaborations).        

Recently, we have started to work on multiscale modelling of biomaterials for drug delvery applications. Here we are particular interested in molecular simulations of hydrogels to improve drug delivery via microneedles. This work involves close collaboration with Prof. Ryan Donnelly, School of Pharmacy. 


PMY2002: Medicinal Substances: Structure and Function

PMY2104: Pharmacological Basis of Therapeutics

PMY3082: Drug Design and Applied Pharmaceutical Analysis

BBC3034: Biomolecular Structure

PMY4005: Research Project

PMY1014: Introduction to Communicational Skills 


- Module coordinator for PMY3082 

- Module coordinator for PMY3182

- Module coordinator for PMY2002

- Module coordinator for PMY2023

- Mentor for international academic stuff, research fellows and PhD students

- Memeber of the High Performance Computing Group, FMHLS

- ERASMUS co-ordinator

- Member of the Computation and Simulation Network at Queen's (CoSiNe)

- Committee member of Molecular Graphics and Modelling Society (MGMS)

- Member of EPSRC College of Expert Peer Reviewers 

- Referee for ACS Journal of Medicinal Chemistry, Journal of American Chemical Society, Chemical Reviews, Journal of Chemical Information and Modeling, Future Medicinal Chemistry, Organic Biomolecular Chemistry, Proteins: Structure, Function and Bioinformatics, Current Physical Chemistry, Journal of Pharmacy and Pharmacology, Journal of European Medicinal Chemistry and Journal of Pharmaceutical Sciences.


Citation indices: GoogleScholar  ResearchGate  Scopus



Irina Tikhonova pursued a Ph.D. in molecular modelling of the ionotropic glutamate receptors at the Moscow State University, Russia. In 2004, after her PhD, she became a postdoctoral fellow at the Institute of Molecular Medicine, Toulouse, France, where she studied ligand-protein interactions in the G protein coupled receptors (GPCRs), on the example of the cholecystokinin and gastrin receptors, using molecular docking and, tested her modeling hypotheses collaborating with experimental biologists. In 2005 she continued structure-function relationship investigations of GPCRs and conducted knowledge-based drug design of the free fatty acid receptor ligands, applying bio/chemoinformatics methods, virtual screening and molecular dynamics and, working in the multidisciplinary team that included pharmacologists, medicinal chemists and physicists at the National Institutes of Health near Washington DC, USA. In 2009 she joined Queen's as a Lecturer in Molecular Modelling. 

Frequent Journals

  • Journal of biological chemistry

    ISSNs: 0021-9258

    Additional searchable ISSN (Electronic): 1083-351X

    American Society for Biochemistry and Molecular Biology Inc.

    Scopus rating (2015): SJR 3.151 SNIP 1.136


  • Journal of Medicinal Chemistry

    ISSNs: 0022-2623, 0022-2623

    American Chemical Society

    Scopus rating (2015): SJR 2.529 SNIP 1.631


  • Bioorganic & Medicinal Chemistry

    ISSNs: 0968-0896, 0968-0896

    Additional searchable ISSN (Electronic): 1464-3391

    Elsevier Limited

    Scopus rating (2015): SJR 1.064 SNIP 1.026


  • Molecular Pharmacology

    ISSNs: 0026-895X, 0026-895X, 0031-7012

    American Society for Pharmacology and Experimental Therapeutics

    Scopus rating (2015): SJR 0.645 SNIP 0.725


  • Doklady. Biochemistry and biophysics

    ISSNs: 1607-6729

    Maik Nauka-Interperiodica Publishing

    Scopus rating (2015): SJR 0.187 SNIP 0.353


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Contribution to conference papers, events and activities

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