Pregled bibliografske jedinice broj: 336381
On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase
On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase // Journal of computational chemistry, 29 (2008), 14; 2425-2433 doi:10.1002/jcc.20984 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 336381 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase
Autori
Čondić-Jurkić, Karmen ; Perchyonok, V. Tamara ; Zipse, Hendrik ; Smith, David M.
Izvornik
Journal of computational chemistry (0192-8651) 29
(2008), 14;
2425-2433
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
ab initio ; DFT ; enzyme mechanism ; pyruvate formate-lyase ; arginine-bound carboxylate
Sažetak
High level ab initio and density functional calculations have been employed to determine the most appropriate manner in which to truncate an arginine-bound carboxylate motif, using the substrate mechanism of Pyruvate Formate-Lyase as a case study. The results show that, both qualitatively and quantitatively, a neutral carboxylic acid provides a more realistic approximation to the salt bridge arrangement than does a bare anionic carboxylate substituent.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
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
Uključenost u ostale bibliografske baze podataka::
- BioWEb
- World Bank Data and Statistics
- Encyclopedia of Life Sciences
- Esp@ceNet
- PubMed
