ITQB: MS - PhD Theses
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- Unravelling the molecular determinants underlying pH effects on BLG using molecular simulationPublication . Da Rocha, Lucie; Baptista, António; Campos, Sara"The most abundant protein in bovine milk whey is b-lactoglobulin (BLG), and is known to cause an allergic reaction in susceptible individuals. Although its allergenicity is not fully understood, it has been suggested that it may be related to its dimeric form, as BLG exhibits a pH-dependent monomer-dimer equilibrium. Furthermore, BLG can bind to various ligands through a pH-regulated mechanism, indicating not only a possible biological role as a transporter but also the potential to be exploited as a carrier of bioactive compounds. Although this protein has been widely studied using various experimental techniques, it is still lacking a molecular characterization and a deeper understanding.(...)"
- Inclusion of protonation effects in the simulation of proteins in membrane environmentsPublication . Magalhães, Pedro Rafael; Baptista, António"Electrostatic effects, such as protonation/deprotonation events, are of crucial importance in the cell, especially when they take place in membrane environments. The study of such phenomena presents several challenges, some of which have been addressed using experimental and theoretical approaches, with varying degrees of success. Theoretical or computational methods in particular are extremely useful in obtaining information that complements and helps to contextualize experimental results, providing valuable insights into mechanistic details in this type of system.(...)"
- Studying the structural features of peptide dendrimers using a combined computational and experimental approachPublication . Filipe, Luís Carlos Santos; Baptista, António; Darbre, Tamis; Machuqueiro, MiguelDendrimers are a family of highly branched synthetic compounds that share a common layout where wedges emerge radially from a core by means of a regular branching pattern. Topologically, dendrimers are characterized by three distinct regions: core, branches, and periphery, with the latter being typically composed of functionalized end-groups.