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DTSTAMP:20260605T154541Z
LOCATION:Bldg. 6 - Room 004
DTSTART;TZID=Europe/Stockholm:20260701T140000
DTEND;TZID=Europe/Stockholm:20260701T160000
UID:submissions.pasc-conference.org_PASC26_sess160@linklings.com
SUMMARY:MS5C - From Drug Design to Environmental Impact: The Digital Mater
 ials Frontier
DESCRIPTION:Organizer(s): Miroslava A. Nedyalkova, and Marco Lattuada (Uni
 versity of Fribourg)\n\nThis minisymposium explores computational and expe
 rimental strategies to understand the biological and health impacts of che
 mical exposures and drug–biomolecule interactions, with particular emphasi
 s on mechanisms underlying metabolic and signaling dysregulation. It bring
 s together researchers working at the intersection of computational chemis
 try, biophysics, pharmacology, and molecular modeling to highlight cross-d
 isciplinary advances and identify opportunities for integrative, digitally
  driven innovation. A central focus is the study of per- and polyfluoroalk
 yl substances (PFAS), which represent a global environmental crisis due to
  their extreme persistence and mobility. Beyond environmental contaminatio
 n, PFAS are increasingly recognized as endocrine-disrupting chemicals that
  interfere with metabolic pathways and interact with nuclear and metabolic
  receptors implicated in diabetes and related disorders. The minisymposium
  also addresses advances in computational pharmacology and multiscale biom
 olecular dynamics, including molecular binding models for drug design and 
 virtual screening, as well as quantitative prediction of binding free ener
 gies and kinetics. Talks will highlight multiscale frameworks combining co
 arse-grained models with enhanced-sampling techniques to capture long time
 -scale processes in large biosystems, with particular attention to GPCRs, 
 transporters, kinases, and membrane receptors.\n\nUsing Molecular Dynamics
  Simulations to Predict Surfactant Micellization and Micelles-Drug Interac
 tions\n\ntbd\n\n\nMarco Lattuada (University of Fribourg)\n---------------
 ------\nComputational and Experimental Investigation of Avidin–DNA Interac
 tions for the Rational Design of DNA Delivery Platforms[\n\nGene delivery 
 requires molecular systems capable of binding, protecting, and transportin
 g nucleic acids. Avidin, a tetrameric glycoprotein best known for its stro
 ng affinity for biotin, has recently attracted attention for its ability t
 o interact with nucleic acids and form stable nanoassemblies. Su...\n\n\nS
 imone Bernardotto and Margherita Morpurgo (University of Padova) and Miros
 lava Nedyalkova and Marco Lattuada (University of Fribourg)\n-------------
 --------\nDiscovering New Membrane Proteins’ Functions with Multi-Scale Mo
 lecular Simulations\n\nRecent breakthroughs in both protein structure dete
 rmination and artificial-intelligence based predictions have allowed to in
 vestigate large macromolecular protein assemblies with unprecedented accur
 acy down to the atomistic scale. Yet, characterizing and understanding the
  mechanism of such machiner...\n\n\nStefano Vanni (University of Fribourg)
 \n---------------------\nOpen Discussion: From Drug Design to Environmenta
 l Impact—Navigating the Digital Materials Frontier\n\nOpen discussion \nWh
 at if we designed drugs not only for efficacy, but also for what happens a
 fter they enter the environment? Today, digital tools—DFT, molecular dynam
 ics, and machine learning—allow us to predict both biological activity and
  environmental behavior within the same framewo...\n\n\nMarco Lattuada and
  Mira Nedyalkova (University of Fribourg)\n\nDomain: Chemistry and Materia
 ls\n\nSession Chair: Miroslava Nedyalkova (University of Fribourg)
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