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BEGIN:VEVENT
UID:DSC-22596
DTSTART;TZID=Europe/Berlin:20260122T150000
SEQUENCE:1769063939
TRANSP:OPAQUE
DTEND;TZID=Europe/Berlin:20260122T160000
URL:https://dresden-science-calendar.org/calendar/en/detail/22596
LOCATION:MPI-CBG\, Pfotenhauerstraße 10801307 Dresden
SUMMARY:Spirandelli: Geometric and topological potentials driving self-asse
 mbly
CLASS:PUBLIC
DESCRIPTION:Speaker: Ivan Spirandelli\nInstitute of Speaker: University of 
 Potsdam\nTopics:\n\n Location:\n  Name: MPI-CBG (MPI-CBG CSBD SR Top Floor
  (VC))\n  Street: Pfotenhauerstraße 108\n  City: 01307 Dresden\n  Phone: 
 +49 351 210-0\n  Fax: +49 351 210-2000\nDescription: The assembly of molec
 ular building blocks into functional complexes is central to biology and m
 aterials science. We investigate the generative and predictive capabilitie
 s of a geometric model\, the morphometric approach to solvation free energ
 y\, in a simulation setting. We show that biologically relevant structural
  motifs appear for generic building blocks under geometric optimization. A
 pplying the same method to the self-assembly of protein subunits\, we show
  that geometric fit alone predicts the native nucleation states of various
  systems. To overcome limitations in efficiency of the geometric model cau
 sed by its short-range nature\, we introduce a novel energetic bias based 
 on persistent homology. By combining these shape-based potentials we obtai
 n an efficient simulation strategy increasing success rates by an order of
  magnitude\, or enabling assembly in the first place\, when compared to th
 e geometric model alone. Integrating topological descriptions into energy 
 functions offers a general strategy for overcoming kinetic barriers in mol
 ecular simulations\, with potential applications in drug design\, material
  development\, and the study of complex self-assembly processes.
DTSTAMP:20260727T233155Z
CREATED:20260117T063811Z
LAST-MODIFIED:20260122T063859Z
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