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DTSTART;TZID=Europe/Stockholm:20260701T140000
DTEND;TZID=Europe/Stockholm:20260701T143000
UID:submissions.pasc-conference.org_PASC26_sess160_msa239@linklings.com
SUMMARY:Discovering New Membrane Proteins’ Functions with Multi-Scale Mole
 cular Simulations
DESCRIPTION:Stefano Vanni (University of Fribourg)\n\nRecent breakthroughs
  in both protein structure determination and artificial-intelligence based
  predictions have allowed to investigate large macromolecular protein asse
 mblies with unprecedented accuracy down to the atomistic scale. Yet, chara
 cterizing and understanding the mechanism of such machineries at the molec
 ular level, and especially in the presence of cellular membranes, remains 
 extremely challenging, owing to the highly dynamic nature of lipid assembl
 ies.\nTo overcome this limitation, computational methods, such as molecula
 r dynamics (MD) simulations, have emerged as a powerful tool for studying 
 the dynamics and mechanisms of complex processes taking place at cellular 
 membranes. To this end, we have recently developed new computational assay
 s based on molecular simulations and combined them with various experiment
 al approaches (in situ cryo-ET, fluorescence microscopy, in vitro and in v
 ivo functional assays) to investigate how molecular interactions between p
 roteins and lipids modulate cellular processes.\nIn this contribution, I w
 ill show how these developments have allowed us to gain unprecedented mole
 cular insights into different lipid-mediated process and to the identifica
 tion of new functions for mis- or un-characterised membrane proteins.\n\nD
 omain: Chemistry and Materials\n\nSession Chair: Miroslava Nedyalkova (Uni
 versity of Fribourg)\n\n
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