Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method

Autor:	M. Okumura, M. Ito, Kizashi Yamaguchi, Mitsuo Shoji, Takashi Kawakami, T. Saito, Yasuyuki Nakanishi, Yasutaka Kitagawa
Rok vydání:	2008
Předmět:	Physics biology Optimized geometry Structure (category theory) General Physics and Astronomy Active site Energy minimization Molecular physics Spin contamination Reaction coordinate Oxyhemocyanin Computational chemistry biology.protein Physical and Theoretical Chemistry Spin-½
Zdroj:	Chemical Physics Letters. 456:76-79
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2008.02.107
Popis:	The effect of a spin contamination error in an optimized geometry of Cu 2 O 2 in the active site of oxyHc is examined by using broken-symmetry (BS) and AP-opt methods with hybrid density functional methods. The error was 3–5° on the Cu–O–Cu angle and 0.07–0.13 A on the reaction coordinate R . The error in the optimized structure strongly affects the calculated J ab values such as 196 and 553 cm −1 for UBHandHLYP and UB3LYP methods, respectively. The underestimated J ab value of UB3LYP becomes close to the experimental one by the correction of the structure with the AP-opt method.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f97d5e05477093ea192bf3278fad3ebd https://doi.org/10.1016/j.cplett.2008.02.107 Zobrazit plný text záznamu Full Text from ScienceDirect