Dr Elisa Fadda

Chemistry, Hamilton Institute, Human Health Institute

Senior Lecturer
Associate Professor

(01) 708 4616


Associate Professor, Department of Chemistry, Maynooth University, Department of Chemistry, Maynooth University,  2012-2013: Honorary Research Lecturer, School of Chemistry, National University of Ireland, Galway 2008-2013: Research Fellow (Prof. R.J. Woods lab), School of Chemistry, National University of Ireland, Galway 2004-2008: Postdoctoral Fellow (Dr. R. Pomès lab), Molecular Structure and Function, The Hospital for Sick Children and Department of Biochemistry, University of Toronto 2004: Ph.D. in Computational Chemistry (Prof. D.R. Salahub lab), Department of Chemistry, Université de Montréal 1999: BSc and MSc in Chemistry, Universitá degli Studi di Cagliari

Research Interests

Current research in my lab focuses on the study of the diverse functional roles of structural disorder and its modulation in carbohydrates (glycans), proteins and glycoproteins with implications on molecular recognition. Our main investigative tools are based on molecular simulations based on classical mechanics with particular emphasis on deterministic and enhanced conformational sampling methods and free energy calculations (equilibrium, non-equilibrium and end-point). We have also expert knowledge of ab-initio approaches, in particular of DFT and TD-DFT, and we have been recently broadening our field of expertise to include machine learning.   

Our current interests and work is on the following topics: 1) Understanding the sequence-to-structure relationships in complex carbohydrates (glycans) and its roles in molecular recognition 2) Design and development of new computational tools for the rapid advancement of glycoanalytics 3) Understanding the sequence-to-function relationships in glycosylated proteins of biopharmaceutical interest 4) molecular recognition of disordered motifs   

Post Doctoral Fellows / Research Team

Researcher Name Project Funding Body
Aoife Martha Harbison Sequence-to-structure relationships in glycans and glycosylated proteins
Matthew Gordon Nixon Molecular Recognition of Intrinsically Disordered Motifs

Peer Reviewed Journal

Year Publication
2020 Harbison A; Fadda E; (2020) 'An atomistic perspective on ADCC quenching by core-fucosylation of IgG1 Fc N-glycans from enhanced sampling molecular dynamics'. Glycobiology, 30 . [DOI]
2019 Harbison AM; Brosnan LP; Fenlon K; Fadda E; (2019) 'Sequence-to-structure dependence of isolated IgG Fc complex biantennary N-glycans: a molecular dynamics study'. Glycobiology, 29 (1). [DOI] [Full-Text]
2017 Fadda E.; Nixon M. (2017) 'The transient manifold structure of the p53 extreme C-terminal domain: Insight into disorder, recognition, and binding promiscuity by molecular dynamics simulations'. Physical Chemistry Chemical Physics, 19 (32):21287-21296. [DOI] [Full-Text]
2017 O'Flaherty R.; Harbison A.; Hanley P.; Taron C.; Fadda E.; Rudd P. (2017) 'Aminoquinoline Fluorescent Labels Obstruct Efficient Removal of N-Glycan Core α(1-6) Fucose by Bovine Kidney α- L -Fucosidase (BKF)'. Journal of Proteome Research, 16 (11):4237-4243. [DOI] [Full-Text]
2016 Sheridan U.; Gallagher J.; Fadda E.; Bjerrum M.; McGinley J. (2016) 'Synthesis and characterisation of new copper(II) coordination polymers constructed from pyrazine–tetrazole ligands with the formation of a water cluster'. Supramolecular Chemistry, 28 (7-8):707-719. [DOI] [Full-Text]
2016 Fadda E. (2016) 'Role of the XPA protein in the NER pathway: A perspective on the function of structural disorder in macromolecular assembly'. Computational and Structural Biotechnology Journal, 14 :78-85. [DOI] [Full-Text]
2015 Brien, GL; Healy, E; Jerman, E; Conway, E; Fadda, E; O'Donovan, D; Krivtsov, AV; Rice, AM; Kearney, CJ; Flaus, A; McDade, SS; Martin, SJ; McLysaght, A; O'Connell, DJ; Armstrong, SA; Bracken, AP (2015) 'A chromatin-independent role of Polycomb-like 1 to stabilize p53 and promote cellular quiescence'. Genes and Development, 29 :2231-2243. [DOI] [Full-Text]
2015 Fadda, E (2015) 'The role of conformational selection in the molecular recognition of the wild type and mutants XPA(67-80) peptides by ERCC1'. Proteins: Structure, Function and Genetics, 83 :1341-1351. [DOI] [Full-Text]
2015 Maher, NJ; Diao, HW; O'Sullivan, J; Fadda, E; Heaney, F; McGinley, J (2015) 'Lower rim isoxazole-calix[4]arene derivatives as fluorescence sensors for copper(II) ions'. Tetrahedron, 71 :9223-9233. [DOI] [Full-Text]
2013 Fadda E; Woods RJ; (2013) 'Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations'. Canadian Journal of Chemistry, 91 (9). [DOI] [Full-Text]
2013 Wood, NT; Fadda, E; Davis, R; Grant, OC; Martin, JC; Woods, RJ; Travers, SA (2013) 'The Influence of N-Linked Glycans on the Molecular Dynamics of the HIV-1 gp120 V3 Loop'. PLoS ONE, 8 . [DOI] [Full-Text]
2011 Fadda E; Woods RJ; (2011) 'On the Role of Water Models in Quantifying the Binding Free Energy of Highly Conserved Water Molecules in Proteins: The Case of Concanavalin A'. Journal of Chemical Theory and Computation, 7 (10). [DOI] [Full-Text]
2014 Joanne C Martin, Elisa Fadda, Keigo Ito, Robert J Woods (2014) 'Defining the Structural Origin of the Substrate Sequence Independence of O-GlcNAcase Using a Combination of Molecular Docking and Dynamics Simulation'. Glycobiology, 24 :85-96. [DOI] [Full-Text]
2014 O.C. Grant, H.M. Smith, D. Firsova, E. Fadda, and R.J. Woods (2014) 'Presentation, Presentation, Presentation! Molecular Level Insight into Linker Effects on Glycan Array Screening Data'. Glycobiology, 24 :17-25. [DOI] [Full-Text]
2013 Elisa Fadda (2013) 'Conformational determinants for the recruitment of ERCC1 by XPA in the Nucleotide Excision Repair (NER) pathway: Structure and dynamics of the XPA binding motif'. Biophysical Journal, 104 :2503-2511. [DOI] [Full-Text]
2011 R. Henry, D. Caplan, E. Fadda and R. Pomes (2011) 'Molecular basis of proton uptake in single and double mutants of cytochrome c oxidase'. Journal of Physics Condensed Matter, 21 . [DOI] [Full-Text]
2011 R. Kadirvelraj, O.C. Grant, I.J. Goldstein, H.C. Winter, H. Tateno, E. Fadda, R.J. Woods (2011) 'Structure and binding of polyporus squamosus lectin in complex with Neu5Ac(alpha)2-6Gal(beta)1-4GlcNAc human-type influenza receptor'. Glycobiology, 21 . [DOI] [Full-Text]
2010 E. Fadda and R.J. Woods (2010) 'Molecular simulations of carbohydrates and protein-carbohydrates interactions: motivations, issues and prospects'. Drug Discovery Today, 15 . [DOI] [Full-Text]
2010 E. Fadda and R. Pomes (2010) 'On the Molecular Basis of Uracil Recognition in DNA: Comparative study of T:A vs. U:A Structure, Dynamics and Open Base Pair Kinetics'. Nucleic Acids Research, 39 :767-780. [DOI] [Full-Text]
2008 E. Fadda, C-H. Yu, R. Pomes (2008) 'Electrostatic control of proton pumping in cytochrome c oxidase'. Biochimica et Biophysica Acta - Bioenergetics, 1777 . [DOI] [Full-Text]
2006 E. Fadda, N. Chakrabarti, R. Pomes (2006) 'Acidity of a Cu-bound histidine in the binuclear centre of cytochrome c oxidase'. Journal of Physical Chemistry B, 109 . [DOI] [Full-Text]
2003 E. Fadda, M.E. Casida, D.R. Salahub (2003) 'NMR shieldings from Sum-Over-States Density-Functional Theory: Further testing of the Loc.3 approximation'. Journal of Chemical Physics, 118 . [DOI] [Full-Text]
2003 E. Fadda, M.E. Casida, D.R. Salahub (2003) '14,15N NMR shielding constants from Density-Functional Theory'. Journal of Physical Chemistry A, 107 . [DOI] [Full-Text]

Book Chapter

Year Publication
2019 Nixon M.; Fadda E. (2019) 'Binding Free Energies of Conformationally Disordered Peptides Through Extensive Sampling and End-Point Methods' In: Methods in molecular biology. New Jersey : Clifton, N.J. [DOI]
2015 Hadden JA; Tessier MB; Fadda E; Woods RJ; (2015) 'Calculating binding free energies for protein-carbohydrate complexes' In: Methods in molecular biology. New Jersey : Clifton, N.J. [DOI]

Conference Publication

Year Publication
2003 Fadda E.; Casida M.; Salahub D. (2003) International Journal of Quantum Chemistry Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: Loc.3 approximation [DOI]


Year Publication
2010 Fadda E.; Woods R. (2010) Molecular simulations of carbohydrates and protein-carbohydrate interactions: Motivation, issues and prospects. [Reviews] [DOI]
Certain data included herein are derived from the © Web of Science (2023) of Clarivate. All rights reserved.

Professional Associations

Description Function From / To
Society for Glycobiology Member of the Board of Directors 01/01/2022 -

Honors and Awards

Date Title Awarding Body
01/02/2013 International Relations Committee Travel Award Biophysical Society
01/06/2016 Young Innovator Award Canadian Society for Chemistry


Employer Position From / To
Maynooth University Assistant Lecturer 01/08/2013 - 31/05/2014
National University of Ireland, Galway Research Fellow 15/05/2008 - 31/05/2013
The Hospital for Sick Children Postdoctoral Fellow 01/04/2004 - 30/04/2008
Maynooth University Lecturer (Assistant Professor) 01/09/2014 -


Start date Institution Qualification Subject
Centre for Learning and Teaching (CELT) Postgraduate Certificate
Department of Chemistry PhD


Language Reading Writing Speaking
Italian Fluent Fluent Fluent
English Fluent Fluent Fluent
French Fluent Fluent Fluent

Outreach Activities

Organisation Type Description
Cell Explorers Civic Society Cell EXPLORERS is a science education and outreach programme based in the School of Natural Sciences in the National University of Ireland, Galway, with the aim to promote hands-on discovery of molecular and cellular biology in primary schools. [Link]
ReelLife Science Civic Society Based in NUI Galway and supported by the Science Foundation Ireland Discover programme, the Community Knowledge Initiative, the CÚRAM Centre for Research in Medical Devices and the Cell EXPLORERS programme, ReelLIFE SCIENCE challenges Irish schools and community groups to communicate science and technology via engaging and educational short videos. I contribute to the project as a judge for the yearly ReelLife Science competition [Link]