Normand Mousseau
Professor of Physics and Academic director
of the Trottier Energy Institute

Ph.D. Opening: A multidisciplinary approach to characterize the physicochemical interactions between protein and phenolic ligands

From a multidisciplinary approach, we will characterize the physicochemical interactions between protein and phenolic ligands, which are playing a major role in many biological processes. These key issues have to be addressed to better understand the biological responses of some natural ligands such as polyphenols. Accumulating data on the protective effects of natural polyphenolic compounds in the progression of neurodegenerative diseases, su (NDs) has been reported. In this research, we propose a new mechanism to delay the self-association of the protein amyloid-beta (Aβ), which could potentially have a positive impact on Alzheimer’s Disease (AD). The amyloid-beta peptide is an endogenous compound which is involved in Alzheimer’s Disease (AD). To test this mechanism, we will combine different multidisciplinary models from theoretical (molecular docking and dynamics) and experimental (enzymatic inhibition, SPR, QCMD) methods to better understand the physicochemical interactions between different molecules and their activities.

More precisely, the analysis of intra- and intermolecular interactions between Aβ protein and polyphenols will be studied using GROMACS molecular dynamics (MD) and Hamiltonian replica-exchange method (HREX) to characterize the physical properties and interactions promoting the inhibition of aggregation and fibril growth. HREX is a highly efficient simulation protocol used to enhance the sampling, where multiple copies of the same system run simultaneously.

In order to lift some of the limitations of current methods, depending on the interest of the student, part of the project may also target the improvement and integration of a new force field and its application to these problems (aa-OPEP), based on innovative approaches to the representation of biomolecules.

Begin in 2022

Tuesday 5 October 2021

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