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A Compound QM/MM Procedure: Comparative Performance on a Pyruvate Formate-Lyase Model System


Čondić-Jurkić, Karmen; Zipse, Hendrik; Smith, David Matthew
A Compound QM/MM Procedure: Comparative Performance on a Pyruvate Formate-Lyase Model System // Journal of computational chemistry, 31 (2010), 5; 1024-1035 doi:10.1002/jcc.21389 (međunarodna recenzija, članak, znanstveni)


Naslov
A Compound QM/MM Procedure: Comparative Performance on a Pyruvate Formate-Lyase Model System

Autori
Čondić-Jurkić, Karmen ; Zipse, Hendrik ; Smith, David Matthew

Izvornik
Journal of computational chemistry (0192-8651) 31 (2010), 5; 1024-1035

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
QM/MM ; ONIOM ; model chemistry ; enzyme mechanism ; pyruvate formate-lyase

Sažetak
We present the ONIOM(G3(MP2)-RAD:AMBER) method as an example of a technique capable of producing chemical accuracy in the QM/MM context. By applying the method to small-model systems, where we are also able to calculate the pure QM G3(MP2)-RAD results, it is possible to establish the reliability of the method as it applies to evaluating reaction mechanisms. By choosing small model systems that are relevant to the substrate mechanism of Pyruvate Formate-Lyase we are also able to discuss the inhibitory effect of oxamate and the relevance of an alternative H-abstraction mechanism in that context.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Biologija



POVEZANOST RADA


Projekt / tema
098-0982933-2937 - Računalno proučavanje strukture i funkcije proteina (David Matthew Smith, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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