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SUMMARY:Promotionsvortrag Physik: Computational study of substrate ind
 uced inactivation of B12-dependent diol dehydra-tase\; Multiscale appr
 oach
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 00000010000000162F2A31C90BD443BF85C506E05FD0F2
DESCRIPTION:Ankündigung des Promotionsvortrags von: Herrn Luka Bilic 
 Enzymatic recycling of crude glycerol (a major biodiesel byproduct) is
  limited by substrate-induced inactivation of B12-dependent dehydratas
 es. This presentation reports a multiscale computational study of B12-
 dependent diol dehydratase (B12-dDDH) with multiple substrates and\, w
 here possi-ble\, comparison to oxygen sensitive B12-independent glycer
 ol dehydratase (B12-iGDH). Molecu-lar-dynamics simulations reveal an a
 lternative glycerol binding mode with the C3-OH oriented to-ward Asp33
 5 rather than Ser301\; QM/MM (ONIOM) calculations show this mode is en
 ergetically favored in biologically active B12-dDDH. In this alternati
 ve binding mode C1 and C3 hydrogen abstraction are competitive to each
  other. Reaction profiles indicate a chiral preference where (S)-compl
 exes favor C3 H-abstraction and (R)-complexes favor C1 H-abstraction. 
 C3 abstraction traps glycerol radical intermediate in poten-tial energ
 y well causing irreversible inactivation\; in contrast\, the analogous
  pathway is reversible in B12-iGDH. Finally\, 3\,3\,3-trifluoro-1\,2-p
 ropanediol (F3PDO) is characterized as a slow substrate that can act a
 s a reversible inactivator via steric hindrance of the hydrogen re-abs
 traction. The results explore irreversible and reversible substrate in
 duced inactivation of B12-dDDH and propose novel irreversible inactiva
 tion mechanism consistent with experimental findings. (Vortrag auf Eng
 lisch) Dem Vortrag schließt sich eine Diskussion von 15 Minuten an. V
 ortrag und Diskussion sind öffentlich. Diesen Verfahrensteilen folgt 
 ein nicht öffentliches Rigorosum von 45 Minuten.
DTSTART:20260220T080000Z
DTEND:20260220T093000Z
LOCATION:SR 00.156\, IZNF\, Cauerstr. 3\, Erlangen
DTSTAMP:20260406T125258Z
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