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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, cancer and infection application (national and international mutidisciplinary collaborations).        

    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. 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 staff, research fellows and PhD students

    - Member 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. In 2004, after her PhD, she became a postdoctoral fellow at the Institute of Molecular Medicine, Toulouse, 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. In 2009 she joined Queen's as a Lecturer in Molecular Modelling. 

    Willingness to take PhD students


    PhD projects

    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.

    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 (2018): SJR 2.403 SNIP 1.064


    • Journal of Medicinal Chemistry

      ISSNs: 0022-2623

      American Chemical Society

      Scopus rating (2018): SJR 2.287 SNIP 1.676


    • Bioorganic & Medicinal Chemistry

      ISSNs: 0968-0896

      Additional searchable ISSN (Electronic): 1464-3391

      Elsevier Limited

      Scopus rating (2018): SJR 0.747 SNIP 0.877


    • Molecular Pharmacology

      ISSNs: 0026-895X, 0031-7012

      American Society for Pharmacology and Experimental Therapeutics

      Scopus rating (2018): SJR 0.437 SNIP 0.557


    • Doklady. Biochemistry and biophysics

      ISSNs: 1607-6729

      Maik Nauka-Interperiodica Publishing

      Scopus rating (2018): SJR 0.278 SNIP 0.402


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    Contribution to conference papers, events and activities

    ID: 52211