Performance of DFT in modeling electronic and structural properties of cobalamins

Performance of DFT in modeling electronic and structural properties of cobalamins

Computational modeling of the enzymatic activity of B12-dependent enzymes requires a detailed understanding of the factors that influence the strength of the Co--C bond and the limits associated with a particular level of theory. To address this issue, a systematic analysis of the electronic and str...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 27(2006), 12 vom: 06. Sept., Seite 1429-37
1. Verfasser: Kuta, Jadwiga (VerfasserIn)
Weitere Verfasser: Patchkovskii, Seguei, Zgierski, Marek Z, Kozlowski, Pawel M
Format: Aufsatz
Sprache:English
Veröffentlicht: 2006
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Vitamin B 12 P6YC3EG204