Tânia Firmino Guerra Guerreiro da Cova is Researcher from the Coimbra Chemistry Center, Department of Chemistry, University of Coimbra. She has experience in the field of theoretical and computational chemistry in a variety of topics including the development of economically viable solutions to improve the molecular recognition of pollutants and drugs, and tumor targeting, combining supramolecular chemistry, molecular modeling and simulation and data science. She has developed molecular modeling and simulation approaches, including free energy calculations, to understand the structural, conformational and thermodynamic factors governing the formation and stability of supramolecular nanostructures based on inclusion complexes (host-guest), for drug delivery and environmental remediation. These complexes are formed between carbohydrate derivatives and biopolymers and target molecules, e.g. antibiotics, mycotoxins, pesticides. Her main research topics cover different aspects of host-guest binding energy quantification, but her research interests also include the design of atomistic and coarse-grained models of polyelectrolyte systems and polymeric networks for drug delivery and removal of organic and inorganic contaminants in environmental matrices, as well as current topics that combine computational chemistry and data science methods in multivariate biochemical data processing, analysis, interpretation and prediction tasks. Some examples include, the combination of molecular modeling and simulation methods and computational learning for the discovery of new chemical compounds, the modeling of interactions between peptides, proteins and specific ligands for the development of drugs, the classification of chemical compounds based on their molecular descriptors, fingerprints and biological activity for predicting the biological activity and toxicity of chemical compounds for identifying new pharmaceutical compounds and emerging pollutants and the optimization of critical quality attributes of pharmaceutical formulation components and critical parameters of the formulation process.