Donal Mac Kernan

Dr. Donal Mac Kernan is a Research Scientist at the School of Physics, University College Dublin, with extensive expertise in computational biophysics and molecular modeling. His work focuses on developing protein-based molecular switches through physics-based rational design and genetic engineering. He serves as the director of the Irish CECAM node and is a Fellow of the Conway Institute for Biomedical and Biomolecular Research.

• BSc from University College Hospital Galway
• MSc from University of Maryland
• PhD in Chaos Theory from Université Libre de Bruxelles (awarded with "Le plus grand distinction")

Dr. Mac Kernan's research spans multiple interdisciplinary fields including molecular simulation, non-adiabatic quantum dynamics, chaos theory, and artificial intelligence. His primary focus is on protein-based molecular switches that modulate protein function in response to biomarkers, with applications in optical activity, scattering, and cytotoxicity for chemotherapeutics. He has developed innovative approaches to computational (bio)materials modeling and has made significant contributions to understanding protein structure-function relationships in food science.

His recent publication trends show a strong focus on computational biophysics, particularly in protein engineering and molecular simulation techniques. His work integrates experimental data with computational models to address challenges in biomaterial research, including multi-scale modeling, data validation, and reproducibility. He has pioneered approaches to FRET sensor design, protein flexibility analysis, and proton titration schemes for biomolecular simulations.

• Two patent filings related to protein-based molecular switches
• Fellow of the Conway Institute for Biomedical and Biomolecular Research
• Principal Investigator for multiple research awards totaling over 2M€

Dr. Mac Kernan has substantial teaching and mentoring experience, having supervised 14 undergraduate thesis students in theoretical physics. He teaches advanced courses including C programming for physics and chemistry students and quantum mechanics at the undergraduate level. His research group has secured significant funding for projects at the intersection of physics, biology, and computational science.

As director of the Irish CECAM node, Dr. Mac Kernan leads computational science initiatives that connect researchers across Ireland with the European network for computational science. His work with the Nanoscale Simulators of Ireland and SimBioMa (European Science Foundation) demonstrates his commitment to collaborative research in computational biophysics and materials science.