Biocatalysis and drug discovery
Department of Nutrition, Food Sciences and Gastronomy
Faculty of Pharmacy and Food Sciences
University of Barcelona
C/Joan XXIII, 27-31
Carolina Estarellas is a lecturer professor at the Faculty of Pharmacy and Food Sciences from the University of Barcelona (UB). She obtained her Ph.D. in Chemical Science and Technology in 2012 at University of Balearic Islands. Her scientific career involves pre-doctoral stays at the University of Sheffield (Prof. C.A. Hunter, 2010), at UB (Prof. F.J. Luque, 2011) and in the ICIQ (Prof. P. Ballester, 2011). As a postdoctoral researcher, she worked in the research groups of Prof. Sponer (at the CEITEC, Czech Republic, 2012 – 2013), Prof. F.J. Luque (at UB, 2014-2018) and Prof. F.L. Gervasio (at UCL, UK, 2018-2021).
Her research involves two lines, one centered in the study of protein dynamics and how the conformational behavior of proteins are modified due to the ligand binding in cavities already present in the protein or finding new cryptic pockets, by means of molecular dynamics simulations and enhanced sampling methods. The second one is related to the study of chemical reactivity in protein-ligand complexes and the effect of the reactivity on the conformational status of the system.