• Room 02.058 - Pharmacy & MCI

    United Kingdom

Accepting 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.


Research output per year

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Personal profile


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) and the G protein-coupled receptors (GPCRs) with diabetes, cancer and infection application (national and international mutidisciplinary collaborations).    

One of our projects in GPCRs focuses on predictive modelling of allosteric sites (MIDAS). MIDAS is funded by the EU. 

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. 


PMY2106: Medicinal Substances: Structure and Function

PMY2104: Pharmacological Basis of Therapeutics

PMY3082: Drug Design and Applied Pharmaceutical Analysis

PMY4005: Research Project



- Module coordinator for PMY3082/PMY3182 

- 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 HECBioSim Management Group (HECBioSim)

- Member of ERNEST Management Committee (ERNEST)

- 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. 

Fingerprint Dive into the research topics where Irina Tikhonova is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

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Research Output

Fasciola hepatica serine protease inhibitor family (serpins) Purposely crafted for regulating host proteases

De Marco Verissimo, C., Jewhurst, H. L., Tikhonova, I. G., Urbanus, R. T., Maule, A. G., Dalton, J. P. & Cwiklinski, K., 06 Aug 2020, In : PLoS Neglected Tropical Diseases. 14, 8, p. e0008510

Research output: Contribution to journalArticle

Open Access
  • 54 Downloads (Pure)

    LINGO1 is a regulatory subunit of large conductance, Ca2+-activated potassium channels

    Dudem, S., Large, R. J., Kulkarni, S., McClafferty, H., Tikhonova, I. G., Sergeant, G. P., Thornbury, K. D., Shipston, M. J., Perrino, B. A. & Hollywood, M. A., 13 Jan 2020, In : Proceedings of the National Academy of Sciences of the United States of America.

    Research output: Contribution to journalArticle

    Open Access
  • 1 Citation (Scopus)
    4 Downloads (Pure)

    GIP receptor: Expression in neuroendocrine tumours, internalization, signalling from endosomes and structure-function relationship studies

    Reubi, J. C., Fourmy, D., Cordomi, A., Tikhonova, I. G. & Gigoux, V., 16 Dec 2019, In : Peptides. p. 170229

    Research output: Contribution to journalReview article

  • The complex structure of bile salt hydrolase from Lactobacillus salivarius reveals the structural basis of substrate specificity

    Xu, F., Hu, X-J., Singh, W., Geng, W., Tikhonova, I. G. & Lin, J., 27 Aug 2019, In : Scientific Reports. 9, 11 p., 12438.

    Research output: Contribution to journalArticle

    Open Access
  • 1 Citation (Scopus)
    98 Downloads (Pure)

    Understanding peptide binding in Class A G protein-coupled receptors

    Tikhonova, I. G., Gigoux, V. & Fourmy, D., 10 Jul 2019, In : Molecular Pharmacology. 96, 4, mol.119.115915.

    Research output: Contribution to journalArticle

  • 1 Citation (Scopus)


  • Activities

    Computer Simulations for Bridging Chemistry and Biology of Drug Targets

    Irina Tikhonova (Invited speaker)

    16 May 2018

    Activity: Talk or presentation typesInvited talk

    University College London

    Irina Tikhonova (Examiner)

    24 Apr 2018

    Activity: Examination typesPhD external examination

    External PhD Examiner

    Irina Tikhonova (Examiner)

    29 Aug 2018

    Activity: Examination typesPhD external examination

    Modelling of the FFA receptors

    Irina Tikhonova (Invited speaker)

    23 Apr 2018

    Activity: Talk or presentation typesInvited or keynote talk at national or international conference

    COST action: Glisten Symposium

    Irina Tikhonova (Participant)

    29 Mar 201731 Mar 2017

    Activity: Participating in or organising an event typesParticipation in conference


    Computational and Pharmacological Characterization of HDAC6 Inhibition and Function

    Author: Maguire, A., Dec 2020

    Supervisor: Tikhonova, I. (Supervisor) & Furlong, F. (Supervisor)

    Student thesis: Doctoral ThesisDoctor of Philosophy