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DTSTAMP:20260424T143328Z
UID:1714383000@ist.ac.at
DTSTART:20240429T113000
DTEND:20240429T123000
DESCRIPTION:Speaker: Gerhard Hummer\nhosted by Andela Saric\nAbstract: Mole
 cular dynamics (MD) simulations allow us to probe complex molecular proces
 ses\, from the nucleation of crystals to the function of the molecular mac
 hineries of life. In my presentation\, I will showcase the power of tradit
 ional and emerging ways to use MD simulations through the combination with
  AI. I will first illustrate how we can use MD simulations to go from stru
 cture to mechanism by showing how the electrochemical potential across the
  inner mitochondrial membrane drives the rotation of the ATP synthase moto
 r as the machine central to all life. I will then use our recent work on t
 he mechanics and physicochemical characterization of the nuclear pore comp
 lex and its condensate-like permeability barrier to show how MD simulation
 s allow us to integrate rich experimental data into concise models of cell
 ular processes. I will conclude my presentation by outlining an AI-driven 
 MD simulation algorithm that autonomously and simultaneously builds quanti
 tative mechanistic models of complex molecular events\, validates the mode
 ls on the fly and in turn uses the models to accelerate the sampling.
LOCATION:Raiffeisen Lecture Hall\, ISTA
ORGANIZER:maria.arias.sutil@ista.ac.at
SUMMARY:Gerhard Hummer: Learning from molecular dynamics simulations
URL:https://talks-calendar.ista.ac.at/events/4248
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