I graduated in Biomedical Sciences in 2009, completed a MSc degree in Pharmaceutical Biomedicine in 2011 and concluded my PhD in Biomedicine in 2018, all at the University of Aveiro (UA). My academic path (MSc and PhD) in Supramolecular Chemistry, at the Molecular Modelling and Computational Biophysics Group (MMCBG) led by Prof. Vítor Félix, was focused on the theoretical investigation of the molecular recognition of ionic species by synthetic receptors, both by conventional hydrogen bonds (HB) and by XB or ChB non-conventional interactions. Most of the studies on the HB-based receptors were within the scope of the development of Channel Replacement Therapies for Channelopathies (e.g., Cystic Fibrosis). DFT calculations and MD simulations were used to investigate the ability of synthetic molecules to recognise chloride by HB interactions and promote their diffusion across phospholipid bilayers. The studies on several synthetic receptors that recognise biologically relevant anions (halides or carboxylates) by XB or ChB interactions were also carried out using DFT calculations and MD simulations, with the added difficulty of representing these non-covalent interactions via a classical forcefield approach with point charges or developing bonding forcefield parameters for Se or Te centres. After my PhD, I joined project "pAGE - Protein Aggregation Across the Lifespan", investigating the supramolecular assembly of proteins. I studied the ability of sterol-based molecules to dissociate aggregates of denatured gammaD-crystallin proteins. Monomers of gammaD-crystallin were equilibrated and unfolded in solution, followed by protein docking approaches to establish dimers. These models became the targets to study the sterol-based molecules¿ dissociation ability. This theoretical investigation, complemented with experimental studies, represented an opportunity to assess the therapeutic potential of the sterol-based compounds in the treatment of eye cataracts. During the last year, my research interests shifted to the field of Materials Informatics (MI), as I applied to and won a Junior Researcher position at CICECO for the development and characterisation of Materials using AI methods. Since then, I started to learn MI core subjects (e.g., online courses on "Materials Data Sciences and Informatics" by Prof. Surya Kalidindi, Georgia Tech, or "Research Data Management and Sharing", by Universities of North Carolina and Edinburgh), started to pursue collaborations on MSE, and have been consolidating my knowledge on Python. Throughout my scientific path, I co-authored 33 papers in international peer-reviewed journals, with an accumulated impact factor of 296 and over 1475 citations. 26 publications were published in notable chemistry journals, including Nature Chemistry, Journal of the American Chemical Society, Angewandte Chemie - International Edition and Chemical Science. I am the first author in two publications published in Soft Matter and Physical Chemistry Chemical Physics, and the second author in several others in Journal of the American Chemical Society or Chemistry - A European Journal. Along this path, I have presented my work in national and international conferences. Additional contributions have also been made in the form of peer-reviewing for RSC Advances and the Computational and Structural Biotechnology Journal. Throughout my academic career, I have monitored several BSc and MSc students developing their projects and, in the 2020/2021 academic year, I co-supervised 4 BSc and 1 MSc student. I am co-supervising another MSc student, still in the field of molecular modelling. During the past five years I have also been closely involved with project writing, submission, and management at the MMCBG, having applied to FCT¿s Calls for R&D Projects, both as PI and as Co-PI.