[SCAN] Effect of pH on the dimerization of β-lactoglobulin: a molecular simulation study
António Baptista
| When |
16 Sep, 2020
from
12:00 pm to 01:00 pm |
|---|---|
| Contact Name | Rita Abranches |
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Speaker: António Baptista, Head of Molecular Simulation Laboratory
Title: Effect of pH on the dimerization of β-lactoglobulin: a molecular simulation study
Abstract: Solution pH is a key parameter affecting virtually all biomolecular processes. Obtaining a detailed atomic-level understanding of the mechanisms mediating pH effects is a challenging task, often relying on both experimental and computational methods. A major research line of the Molecular Simulation Lab at ITQB NOVA is the development and application of computational simulation methods where pH can be explicitly included, making possible to dynamically simulate acid–base equilibrium together with structural change. This seminar presents our recent simulation study of the dimerization of β-lactoglobulin, the most abundant whey protein in cow's milk, which is known to cause allergies and can be engineered as a carrier of bioactive compounds. The study made possible to characterize in detail how pH affects the charge complementarity and structural matching of the two associating partners. Furthermore, we successfully predicted the pH-dependent trend observed experimentally for the dimerization free energy of β-lactoglobulin. The titrable residues that mostly affect dimerization were also identified and, interestingly, they are not all at the interface and turn out to form a large network of residues whose acid–base equilibria are strongly correlated. Overall, the simulation and analysis methods used in this work make possible to study the pH dependency of protein–protein association with an unprecedented level of detail.
Zoom webinar - ITQB NOVA Virtual Auditorium
