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TZID:Europe/Stockholm
X-LIC-LOCATION:Europe/Stockholm
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DTSTART:19700308T020000
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BEGIN:VEVENT
DTSTAMP:20260421T090514Z
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:This minisymposium explores computational and experimental str
 ategies to understand the biological and health impacts of chemical exposu
 res and drug–biomolecule interactions, with particular emphasis on mechani
 sms underlying metabolic and signaling dysregulation. It brings together r
 esearchers working at the intersection of computational chemistry, biophys
 ics, pharmacology, and molecular modeling to highlight cross-disciplinary 
 advances and identify opportunities for integrative, digitally driven inno
 vation. A central focus is the study of per- and polyfluoroalkyl substance
 s (PFAS), which represent a global environmental crisis due to their extre
 me persistence and mobility. Beyond environmental contamination, PFAS are 
 increasingly recognized as endocrine-disrupting chemicals that interfere w
 ith metabolic pathways and interact with nuclear and metabolic receptors i
 mplicated in diabetes and related disorders. The minisymposium also addres
 ses advances in computational pharmacology and multiscale biomolecular dyn
 amics, including molecular binding models for drug design and virtual scre
 ening, as well as quantitative prediction of binding free energies and kin
 etics. Talks will highlight multiscale frameworks combining coarse-grained
  models with enhanced-sampling techniques to capture long time-scale proce
 sses in large biosystems, with particular attention to GPCRs, transporters
 , kinases, and membrane receptors.\n\nOpen Discussion: From Drug Design to
  Environmental Impact—Navigating the Digital Materials Frontier\n\nOpen di
 scussion \nWhat if we designed drugs not only for efficacy, but also for w
 hat happens after they enter the environment? Today, digital tools—DFT, mo
 lecular dynamics, 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------------------
 ---\nToward Reliable Simulations of Ligand Binding for Drug Discovery\n\nT
 he identification of new drug candidates for biological targets increasing
 ly relies on computational approaches, which offer significant advantages 
 in terms of speed and cost compared to experimental techniques. However, t
 heir integration into drug discovery pipelines critically depends on their
  ab...\n\n\nOmar Josue Alsina Gutiérrez, Samuele Di Cristofano, Stefano Ra
 niolo, Vince Bart Cardenas, and Paolo Conflitti (Università della Svizzera
  italiana); Paulo Cesar Telles de Souza (Ecole Normale Supérieure de Lyon)
 ; Siewert Marrink (University of Groningen); and Vittorio Limongelli (Univ
 ersità della Svizzera italiana)\n---------------------\nDiscovering new me
 mbrane proteins’ functions with multi-scale molecular simulations\n\nRecen
 t breakthroughs in both protein structure determination and artificial-int
 elligence based predictions have allowed to investigate large macromolecul
 ar protein assemblies with unprecedented accuracy down to the atomistic sc
 ale. Yet, characterizing and understanding the mechanism of such machiner.
 ..\n\n\nStefano Vanni (University of Fribourg)\n---------------------\nCom
 putational and Experimental Investigation of Avidin–DNA Interactions for t
 he Rational Design of DNA Delivery Platforms[\n\nGene delivery requires mo
 lecular systems capable of binding, protecting, and transporting nucleic a
 cids. Avidin, a tetrameric glycoprotein best known for its strong affinity
  for biotin, has recently attracted attention for its ability to interact 
 with nucleic acids and form stable nanoassemblies. Su...\n\n\nSimone Berna
 rdotto and Margherita Morpurgo (University of Padova) and Miroslava Nedyal
 kova and Marco Lattuada (University of Fribourg)\n\nDomain: Chemistry and 
 Materials\n\nSession Chair: Miroslava Nedyalkova (University of Fribourg)
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