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DTSTAMP:20260421T090514Z
LOCATION:Bldg. 6 - Room 004
DTSTART;TZID=Europe/Stockholm:20260701T153000
DTEND;TZID=Europe/Stockholm:20260701T160000
UID:submissions.pasc-conference.org_PASC26_sess160_msa221@linklings.com
SUMMARY:Open Discussion: From Drug Design to Environmental Impact—Navigati
 ng the Digital Materials Frontier
DESCRIPTION:Marco Lattuada and Mira Nedyalkova (University of Fribourg)\n\
 nOpen discussion \nWhat if we designed drugs not only for efficacy, but al
 so for what happens after they enter the environment? Today, digital tools
 —DFT, molecular dynamics, and machine learning—allow us to predict both bi
 ological activity and environmental behavior within the same framework.\nF
 or example, an antibiotic optimized for binding can also be screened for d
 egradability to avoid persistence in wastewater. Metal-based drugs (e.g., 
 Ru or Re complexes) can be designed by tuning ligand environments not only
  for cytotoxicity, but also for controlled speciation and reduced bioaccum
 ulation. Similarly, nanomaterials used in delivery systems can be engineer
 ed to minimize harmful eco-corona formation by anticipating interactions w
 ith natural organic matter.\nThese examples raise a key question: should e
 nvironmental fate be a design constraint from the start? Moving in this di
 rection requires linking scales—from electronic structure to ecosystem exp
 osure—within closed-loop, data-driven pipelines.\nThe digital materials fr
 ontier is therefore not just about acceleration, but about responsibility:
  designing molecules that work and behave predictably beyond their intende
 d use.\n\nDomain: Chemistry and Materials\n\nSession Chair: Miroslava Nedy
 alkova (University of Fribourg)\n\n
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