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DTSTAMP:20260724T151408Z
LOCATION:Bldg. 6 - 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:Access the recording\n\nOrganizer(s): Miroslava A. Nedyalkova,
  and Marco Lattuada (University of Fribourg)\n\nThis minisymposium explore
 s computational and experimental strategies to understand the biological a
 nd health impacts of chemical exposures and drug–biomolecule interactions,
  with particular emphasis on mechanisms underlying metabolic and signaling
  dysregulation. It brings together researchers working at the intersection
  of computational chemistry, biophysics, pharmacology, and molecular model
 ing to highlight cross-disciplinary advances and identify opportunities fo
 r integrative, digitally driven innovation. A central focus is the study o
 f per- and polyfluoroalkyl substances (PFAS), which represent a global env
 ironmental crisis due to their extreme persistence and mobility. Beyond en
 vironmental contamination, PFAS are increasingly recognized as endocrine-d
 isrupting chemicals that interfere with metabolic pathways and interact wi
 th nuclear and metabolic receptors implicated in diabetes and related diso
 rders. The minisymposium also addresses advances in computational pharmaco
 logy and multiscale biomolecular dynamics, including molecular binding mod
 els for drug design and virtual screening, as well as quantitative predict
 ion of binding free energies and kinetics. Talks will highlight multiscale
  frameworks combining coarse-grained models with enhanced-sampling techniq
 ues to capture long time-scale processes in large biosystems, with particu
 lar attention to GPCRs, transporters, kinases, and membrane receptors.\n\n
 Discovering New Membrane Proteins’ Functions with Multi-Scale Molecular Si
 mulations\n\nRecent breakthroughs in both protein structure determination 
 and artificial-intelligence based predictions have allowed to investigate 
 large macromolecular protein assemblies with unprecedented accuracy down t
 o the atomistic scale. Yet, characterizing and understanding the mechanism
  of such machiner...\n\n\nStefano Vanni (University of Fribourg)\n--------
 -------------\nComputational and Experimental Investigation of Avidin–DNA 
 Interactions for the Rational Design of DNA Delivery Platforms\n\nGene del
 ivery requires molecular systems capable of binding, protecting, and trans
 porting nucleic acids. Avidin, a tetrameric glycoprotein best known for it
 s strong affinity for biotin, has recently attracted attention for its abi
 lity to interact with nucleic acids and form stable nanoassemblies. Su...\
 n\n\nSimone Bernardotto and Margherita Morpurgo (University of Padova) and
  Miroslava Nedyalkova and Marco Lattuada (University of Fribourg)\n-------
 --------------\nUsing Molecular Dynamics Simulations to Predict Surfactant
  Micellization and Micelles-Drug Interactions\n\ntbd\n\n\nMarco Lattuada (
 University of Fribourg)\n---------------------\nOpen Discussion: From Drug
  Design to Environmental Impact - Navigating the Digital Materials Frontie
 r\n\nOpen discussion \nWhat if we designed drugs not only for efficacy, bu
 t also for what happens after they enter the environment? Today, digital t
 ools—DFT, molecular dynamics, and machine learning—allow us to predict bot
 h biological activity and environmental behavior within the same framewo..
 .\n\n\nMarco Lattuada and Mira Nedyalkova (University of Fribourg)\n\nDoma
 in: Chemistry and Materials\n\nSession Chair: Miroslava Nedyalkova (Univer
 sity of Fribourg)
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