About Me

As a kid, I dreamed about the stars and how gravitational forces pull them together to create such magnificent galaxies and clusters. From a very young age, I knew I'd become a researcher, but what I didn't know is that I would become even more fascinated with nanostructures. Realizing that enzyme structure had the power to allow impossible and extremely specific reactions to occur was the main reason I chose a Chemistry major over Physics in my final undergraduate year. After a detour into theoretical photochemistry, I returned to enzymes during my PhD, where I studied the allosteric regulation of IGPS.

Since then, my work has consistently reflected the signature of both my chemistry and physics education. I view enzyme dynamics as an exploration of a potential energy surface and perturbations, whether ligand-binding, temperature change, or mutations, as reshaping this surface. My current research aims at understanding the SsoPox enzyme dynamics in depth to design mutations leading to the formation of a catalytically superior ensemble, enhancing its catalytic activity: the final frontier in protein design.

During one of my postdocs in Paris, I studied glycobiology and developed specialized tools to analyze protein-carbohydrate interactions. I've since come to see carbohydrates as some of the most fascinating substrates enzymes can act on. In the near future, I hope to unite my interests in enzyme design and glycobiology to engineer carbohydrate-active enzymes.

Scientific Publications

  1. Gheeraert A., Guyon F., Pérez, S. and Galochkina, T.. (2025) Unraveling the diversity of protein-carbohydrate interfaces: insights from a multi-scale study Carbohydr. Res.
  2. Gheeraert, A., Bailly, T, Ren, Y., Hamraoui A., Te J., Vander Meersche, Y., Cretin, G., Leon Foun Lin, R., Gelly, J.-C., Pérez, S., Guyon F., Galochkina T. (2025) DIONYSUS: a database of protein–carbohydrate interfaces. Nucl. Acids Res.
  3. Vander Meersche, Y., Cretin, G., Gheeraert, A., Gelly, J.C. and Galochkina, T. (2024) ATLAS: protein flexibility description from atomistic molecular dynamics simulations. Nucl. Acids Res.
  4. Gheeraert, A., Lesieur, C., Batista, V.S., Vuillon, L., and Rivalta, I. (2023) Connected Component Analysis of Dynamical Perturbation Contact Networks. J. Phys. Chem. B, 127(35), pp.7571-7580.
  5. Maschietto, F.*, Morzan, U.N.*, Tofoleanu, F.*, Gheeraert, A.*, Chaudhuri, A.*, Kyro, G.W., Nekrasov, P., Brooks, B., Loria, J.P., Rivalta, I., and Batista, V.S. (2023) Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase. Nat. Commun., 14(1), p. 2239.
  6. Gheeraert, A., Vuillon, L., Chaloin, L., Moncorgé, O., Very, T., Perez, S., Leroux, V., Chauvot de Beauchêne, I., Mias-Lucquin, D., Devignes, M.D., Rivalta, I., and Maigret B. (2022) Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis. J. Chem. Info. Model., 62(12), pp. 3107-3122.
  7. Maschietto, F., Gheeraert, A., Piazzi, A., Batista, V.S., and Rivalta, I. (2022) Distinct allosteric pathways in imidazole glycerol phosphate synthase from yeast and bacteria. Biophys. J., 121(1), pp. 119-130.
  8. Aledavood, E., Gheeraert, A., Forte, A., Vuillon, L., Rivalta, I., Luque, F.J., and Estarellas, C. (2021) Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739. Front. Mol. Biosci., 8, p. 760026.
  9. Colinet, P., Gheeraert, A., Curutchet, A., and Le Bahers, T. (2020) On the spectroscopic modeling of localized defects in sodalites by TD-DFT. J. Phys. Chem. C, 124(16), pp. 8949-8957.
  10. Gheeraert, A., Pacini, L., Batista, V.S., Vuillon, L., Lesieur, C. and Rivalta, I. (2019) Exploring allosteric pathways of a v-type enzyme with dynamical perturbation networks. J. Phys. Chem. B, 123(16), pp. 3452-3461.

Tools

Contact

Contact me at aria.gheeraert [at] gmail.com