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On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase


Čondić-Jurkić, Karmen : Perchyonok, V. Tamara : Zipse, Hendrik : Smith, David
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)


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

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


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


Uključenost u ostale bibliografske baze podataka:


  • INSPEC
  • MEDLINE
  • BioWEb
  • World Bank Data and Statistics
  • Encyclopedia of Life Sciences
  • Esp@ceNet
  • PubMed


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