Despite many scientific advances during the last decades, the understanding and regulation of molecular interactions in biological systems is still challenging. In our group we develop computational models of several systems of biologicalinterest. This allows us to understand and predict the behavior ofsystems like tyrosyl - water models, small molecules as inhibitors of toxic amyloidogenic aggregation, and the effect of controlled mutagenesis as a tech-nique for regulating enzymatic activity. An example is the investigation of Molecular Tweezers (MTs), which are small molecules with an electron-rich inner surface. MTs act as molecular hosts for electron-poor residues, such as the amino acid lysine. MTs have been introduced as promising agents against toxicity in am-yloidogenic peptides without inducing side effects. Our models allow us to propose a mech mechanism for the anti-toxicity effect of MTs in the presence of amyloidogenic peptides like the islet amyloid polypeptide (IAPP) and beta amyloid (A) monomers and aggregates. Our work at the interface between theory and experiment demonstrates how computational chemistry leads to better understanding of the mechanisms of molecular interactions in bio- logical systems, and opens a way for the development of more efficient therapeutic agents.