Today the IQCC was visited by Dr. Javier Iglesias-Fernández (Dept. Chemistry, King’s College London, UK) who gave a seminar on
Elucidating catalytic mechanisms in carbohydrate active enzymes by means of computational techniques
Carbohydrates are ubiquitous molecules found in all kingdoms of life. They play a vast number of roles in biological processes, not behaving simply as a source of energy. Many carbohydrates, attached to proteins or lipids, are involved in cell-cell interactions, organization and adhesion, whereas others participate in immune responses to pathogens or maintain protein quality control. The large amount of glycan structures present in higher organisms requires the existence of highly specific enzymes responsible of the hydrolysis (Glycoside Hydrolases; GHs) and formation (Glycoside Transferases; GTs) of glycosidic bonds in carbohydrates. This presentation will describe different approaches, based on molecular dynamics simulations and enhance sampling techniques, to gain insights into substrate binding, conformational flexibility and reactivity in carbohydrate active enzymes, such as GHs and GTs.