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X-FROM-URL:https://eom.sdu.dk/events/ical/f7c8e8f1-0752-4d8a-918a-569f1a65
 a71a
X-WR-CALNAME:Quantum & Crémant: Exploring the mysteries of metalloenzymes 
 in mushrooms with quantum chemistry
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DTSTAMP:20260413T203431Z
DTSTART:20261028T030000
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DESCRIPTION:[b]Speaker: Erik Donovan Hedegård [/b] [nl]\nDepartment of Phy
 sics\, Chemistry and Pharmacy [nl]\nUniversity of Southern Denmark [nl][n
 l]\n[b]Abstract:[/b][nl]\nTransition metals in biological systems pose a 
 formidable challenge in modern quantum chemistry. Unfortunately\, these m
 etals are close to everywhere in biological systems. For instance\, about
  one-third of all enzymes contain a transition metal. \nThe main issues w
 hen dealing with transition metals are (i) the metal typically demands so
 -called complete active space (CAS) methods with billions of electron con
 figurations included. This quickly becomes computationally costly. (ii) R
 elativistic effects can be sizable. Addressing these effects also becomes
  computationally demanding. (iii) The relevant chemistry usually occurs i
 n a surrounding solvent or within a protein environment that also needs t
 o be taken into account\, both in terms of the nuclear dynamics as well a
 s the electronic interactions between the metal and the environment.\nIn 
 this talk\, we demonstrate how challenges (i)–(iii) can be tackled effici
 ently and accurately. We discuss how this allows us to understand a part 
 of the global carbon cycle\, enzymes that can boost the production of bio
 fuel\, and new drugs against cancer.\n[nl]\n[nl]\n[b]Location:[/b] D-IAS 
 Aud. (V24-501a-0)\, Danish Institute for Advanced Study - DIAS. [nl]\n[nl
 ]\nThe event is open to all.\n[nl]
DTEND:20240423T140000Z
DTSTAMP:20260413T203431Z
DTSTART:20240423T130000Z
LOCATION:Syddansk Universitet\, Fioniavej 34\, 5230\, Odense M
SEQUENCE:0
SUMMARY:Quantum & Crémant: Exploring the mysteries of metalloenzymes in mu
 shrooms with quantum chemistry
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