Pregled bibliografske jedinice broj: 404291
A Compound QM/MM Procedure: Comparative Performance on a Pyruvate Formate-Lyase Model System
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)
CROSBI ID: 404291 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
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
Projekti:
098-0982933-2937 - Računalno proučavanje strukture i funkcije proteina (Smith, David Matthew, MZOS ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
Citiraj ovu publikaciju:
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
