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DTSTAMP:20260406T075624Z
UID:61691ed053cb2531214958@ist.ac.at
DTSTART:20220721T110000
DTEND:20220721T120000
DESCRIPTION:Speaker: Maitane Muñoz Basagoiti\nhosted by Andela Saric\nAbst
 ract: Catalysis\, the acceleration of chemical reactions by molecules cata
 lysts that are not consumed in the reaction\, is central to living organis
 ms. Indeed\, living organisms rely on enzymes\, natures unparalleled catal
 ysts\, to regulate metabolic and signaling pathways with high specificity 
 and remarkable catalytic activity. Despite their ubiquity in both biology 
 and chemistry\, elucidating the general design principles of efficient cat
 alysts remains a major challenge\, with artificial enzymes failing to meet
  the capabilities of their natural counterparts. In particular\, there is 
 no theoretical framework to rationally build catalysts from scratch. To ad
 dress this challenge\, we propose a model to study and design catalysis fr
 om the bottom-up using a coarse-grained system of building blocks interact
 ing via programmable potentials. We define catalysis as a first passage pr
 ocess and focus on accelerating a fundamental reaction\, the cleavage of a
  bond\, with a minimal catalyst architecture\, a rigid dimer. By combining
  theory and molecular dynamics simulations\, we find design rules for the 
 geometry and binding energies of our catalyst candidate and derive necessa
 ry and sufficient conditions for catalysis which can be directly tested in
  experiment. Our results open the door to the design of self-regulated art
 ificial systems with bio-inspired functionalities and pave the way towards
  a better understanding of enzymes.
LOCATION:Heinzel Seminar Room / Office Bldg West (I21.EG.101)\, ISTA
ORGANIZER:cpetz@ist.ac.at
SUMMARY:Maitane Muñoz Basagoiti: Catalysis from the bottom-up: towards art
 ificial catalytic matter
URL:https://talks-calendar.ista.ac.at/events/3849
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