CAROLINA ESTARELLAS

I am Associate Professor at the University of Barcelona (UB). Previously, I carried out my PhD in Chemical Science and Technology at the University of Balearic Islands, studying the cooperativity effects between different noncovalent interactions, particularly anion-pi interactions, by means of computational and experimental studies. In 2012, I joined the group of Prof. J. Sponer (U. Masaryk at Czech Republic), starting my post-doctoral period. I gained in-depth knowledge in MD simulations to study protein-RNA systems. In 2013, I joined the group of Prof. Luque (UB) as Juan de la Cierva researcher. I reinforced my background on MD simulations studying protein-ligand complexes. I also applied my QM background in the study of multicomponent chemical reactions. In 2018, I joined Prof. Gervasio’s group, first as a Marie Curie fellow at UCL (London, UK), and then as Suppléante collaboratrice scientifique II in the U. Geneva, where I developed novel metadynamics methods and studied cryptic pockets in proteins. In 2021, I joined the University of Barcelona as Lecturer Professor, where I started to develop my current research lines.

My current research is focused on the understanding of structure-activity relationships (SAR) and how the conformational dynamics of the biomacromolecular systems affect this SAR by using computational methods. Our targets are mainly related to cardiometabolic diseases where the folding and aggregation processes, allosteric network communication and reactivity mechanisms are key components of our projects.

Additionally, I actively participate in outcome activities like the Science Days, Teaching Room, and Open Doors days, and I have collaborated in know-how transfer projects with Repsol YPF to predict molecules that could potentiate fuels. From July 2022 I am scientific advisor of Pharmacelera, a company devoted to developing computational software for early stages of Drug Discovery pipelines.

Since Feb 2021, I am coordinator of courses in Physics and Physicochemistry, Bioinformatics and Molecular Modeling and Separation and Identification Techniques at UB. I am also teaching Drug Design subjects in the Masters of Biomedicine (UB) and Chemical Innovation and Regulation Erasmus Mundus Master.