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Seminar: Florian Blanc
Unveiling Complex Biomolecular Processes with Enhanced Sampling Molecular Dynamics
| When |
Jul 01, 2025 à 10:30 AM |
|---|---|
| Where |
Salle Collet |
| Contact |
Natacha Gillet |
Proteins are fundamental to life, performing a vast array of cellular tasks, all dependent on their precise structures and dynamics. To comprehend protein function, we must understand these underlying structural and dynamic properties. All-atom Molecular Dynamics (MD) simulations provide a powerful tool for this exploration.
In this talk, I will showcase how enhanced sampling MD protocols can illuminate atomistic details and thermodynamics of complex biomolecular processes. First, I'll discuss the rotational mechanism of ATP synthase, a process vital for cellular metabolism, in response to transmembrane proton flow. Our simulations uncover the thermodynamic basis for directional rotation, provide crucial insights into proton transfer, and identify critical structural intermediates. Next, I will share our latest findings on how Ag+ ions induce the folding of a peptide into an α-helix, a phenomenon with significant implications for understanding bacterial resistance to silver. I will illustrate how the integration of advanced simulations and deep learning allows us to accurately map the folding landscape and unravel its mechanism.