Dr. Joseph M Hayes

Dr. Joseph M Hayes

Senior Lecturer in Computational Biology

School of Pharmacy and Biomedical Sciences

Maudland Building, MB50

+44 (0) 1772 89 4334


Subject Areas: Chemistry, Biological Sciences, Biomedical Sciences, Computing, Forensic Science

Joe is research active within the area of materials science and is a member of the Biological MaterialsDrug Design and Delivery and Dementia & Neurodegeneration research groups.

Full Profile

Joe is a computational chemist/biologist. Exploiting a multidisciplinary approach, drug design is a major focus of his research efforts, with particular interest in the development of new type II diabetes treatments. He lectures in areas of chemistry, toxicology and mathematics.

After completing his PhD in computational chemistry at Trinity College Dublin, Joe gained post-doctoral experience initially in the USA (Trinity University, San Antonio, Texas) and then in Europe. During his time in Texas, he was also employed as part-time faculty teaching undergraduate organic chemistry. On returning to Europe, he worked at a biotech company in Germany (Anterio Consult and Research) for three years on the design of synthetic receptors for chiral separation (amino acids and drug-like molecules). This involved a multidisciplinary approach between several research groups throughout Europe, including DSM in the Netherlands. He then had a short-stay (one year) at Universitat Autonoma de Barcelona working on computational organometallic chemistry.

From 2007–2012, Joe was employed at the Institute of Organic and Pharmaceutical Chemistry (IOPC) at the National Hellenic Research Foundation (NHRF) in Athens working on computer-aided drug design, with type II diabetes and cancer research a priority. This research again employed a multidisciplinary approach involving synthetic chemists, crystallographers, biochemists and molecular biologists. These collaborations he maintains today.

In September 2012, Joe joined the chemistry team of the University of Central Lancashire as lecturer in synthetic biology.

As of August 2018, he joined the Pharmacy & Biomedical Science team as a senior lecturer in computational biology.


BSc (Hons) Chemistry, University College Dublin.
PhD Computational Chemistry, University of Dublin, Trinity College.


Kantsadi, Anastasia L., Hayes, Joseph, Manta, Stella, Skamnaki, Vicky T., Kiritsis, Christos, Psarra, Anna-Maria G., Koutsogiannis, Zissis, Dimopoulou, Athina, Theofanous, Stavroula, Nikoleousakos, Nikolaos, Zoumpoulakis, Panagiotis, Kontou, Maria, Papadopoulos, George, Zographos, Spyros E., Komiotis, Dimitris and Leonidas, Demetres D. (2012) The σ-Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b. ChemMedChem, 7 (4). pp. 722-732. ISSN 18607179

Hayes, Joseph, Skamnaki, Vicky T., Archontis, Georgios, Lamprakis, Christos, Sarrou, Josephine, Bischler, Nicolas, Skaltsounis, Alexios-Leandros, Zographos, Spyros E. and Oikonomakos, Nikos G. (2010) Kinetics, in silico docking, molecular dynamics, and MM-GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP-binding site inhibitors: The role of water molecules examined. Proteins: Structure, Function, and Bioinformatics, 79 (3). pp. 703-719. ISSN 08873585

Tsirkone, Vicky G., Tsoukala, Evangelia, Lamprakis, Christos, Manta, Stella, Hayes, Joseph, Skamnaki, Vicky T., Drakou, Christina, Zographos, Spyros E., Komiotis, Dimitri and Leonidas, Demetres D. (2010) 1-(3-Deoxy-3-fluoro-β-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies. Bioorganic & Medicinal Chemistry, 18 (10). pp. 3413-3425. ISSN 09680896

Wen, Xiaoan, Sun, Hongbin, Liu, Jun, Cheng, Keguang, Zhang, Pu, Zhang, Liying, Hao, Jia, Zhang, Luyong, Ni, Peizhou, Zographos, Spyros E., Leonidas, Demetres D., Alexacou, Kyra-Melinda, Gimisis, Thanasis, Hayes, Joseph and Oikonomakos, Nikos G. (2008) Naturally Occurring Pentacyclic Triterpenes as Inhibitors of Glycogen Phosphorylase: Synthesis, Structure−Activity Relationships, and X-ray Crystallographic Studies†. Journal of Medicinal Chemistry, 51 (12). pp. 3540-3554. ISSN 0022-2623

More publications


Research combines computational techniques such as docking, molecular mechanics and dynamics, quantum chemistry and hybrid quantum mechanics/molecular mechanics (QM/MM) methods to investigate chemical and biological processes. For example, in structure based drug (inhibitor) design (SBDD), modelling calculations can speed up the identification of effective inhibitors and hence reduce the time spent on costly laboratory procedures. In other words, computation can be used to guide the choice of experiment.

Recent modeling work has focused on the control of glycogenolysis towards new type II diabetes therapies. Two target enzymes are being studied: Glycogen Phosphorylase (GP) and Phosphorylase Kinase (PhK). Using a multidisciplinary approach involving close collaboration with synthetic chemists, crystallographers and molecular biologists, some of the most potent inhibitors of GP have been identified. Work on PhK (a heterotetramer (αβγδ)4) is at a much earlier stage, and given the difficulties associated with the crystallization of the kinase domain (γ subunit) with inhibitors, computation provides a valuable alternative research tool.

Moreover, in collaboration with Prof. Martin Caffrey at Trinity College Dublin, GPR40 is now also being investigated as a target for type II diabetes treatment. Other recent modeling applications have studied the anti-tumour activity of Bovine Seminal RiboNuclease (BS-RNase); investigated the structure, function and mechanisms of the human Coilin Interacting Nuclear ATPase Protein (hCINAP); and analysed the binding and action of antihypertensive drug Valsartan. Dr. Hayes also has research interests in biofuels from biomass, chiral separation and the design of synthetic receptors for this purpose, and the determination of reaction mechanisms using QM and QM/MM techniques.

Teaching Activities and Responsibilities

Module Contributions:

FZ1024 Chemistry for Forensic Scientists

FZ1027 Skills for Chemists

FZ1120 Applied Skills in Chemistry

FZ2023 Forensic Chemistry

FZ3024 Forensic Toxicology

FZ4607 Forensic Toxicology