Dr Elisa Fadda

Chemistry, Hamilton Institute, Human Health Institute
Senior Lecturer
Associate Professor
(01) 708 4616
Biography
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
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
Peer Reviewed Journal
Year | Publication | |
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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 | |
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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 | |
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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] |
Reviews
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.
Employment
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] |