About: Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods     Goto   Sponge   NotDistinct   Permalink

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Description
  • In this study, we have modeled and compared four reaction pathways (one associative, one dissociative and two second-sphere) of MnSOD in a protein environment using the QM/MM approach (combined quantum and molecular mechanics calculations) at the density functional theory level. This enabled us to describe and understand the reaction mechanism of this enzyme at the atomic and electronic level.
  • In this study, we have modeled and compared four reaction pathways (one associative, one dissociative and two second-sphere) of MnSOD in a protein environment using the QM/MM approach (combined quantum and molecular mechanics calculations) at the density functional theory level. This enabled us to describe and understand the reaction mechanism of this enzyme at the atomic and electronic level. (en)
Title
  • Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods
  • Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods (en)
skos:prefLabel
  • Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods
  • Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods (en)
skos:notation
  • RIV/61388963:_____/09:00326492!RIV10-MSM-61388963
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 17
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 338185
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/09:00326492
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • reaction mechanism; QM/MM calculations; MnSOD; multireference calculations (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [B666BDE99857]
http://linked.open...i/riv/nazevZdroje
  • Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 113
http://linked.open...iv/tvurceVysledku
  • Rulíšek, Lubomír
  • Aquilante, F.
  • Ryde, U.
  • Srnec, Martin
http://linked.open...ain/vavai/riv/wos
  • 000265529900051
http://linked.open...n/vavai/riv/zamer
issn
  • 1520-6106
number of pages
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