Theoretical studies on dissociation of metal–carbon bond in Cobalamin: Formulation and calculation

[1]  M. Freindorf,et al.  A combined density functional theory and molecular mechanics study of the relationship between the structure of coenzyme B12 and its binding to methylmalonyl-CoA mutase. , 2004, Journal of the American Chemical Society.

[2]  Y. Kitagawa,et al.  Instability of a system and its estimation in terms of the hybrid density functional theory method: a magnetic effective density functional (MEDF) approach , 2002 .

[3]  Y. Kitagawa,et al.  Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired electron density, and information entropy in radical clusters (R)N: Allyl radical cluster (N=2–10) and hydrogen radical cluster (N=50) , 2002 .

[4]  Y. Kitagawa,et al.  Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals , 2001 .

[5]  Y. Kitagawa,et al.  Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches , 2000 .

[6]  P R Evans,et al.  Conformational changes on substrate binding to methylmalonyl CoA mutase and new insights into the free radical mechanism. , 1998, Structure.

[7]  A. Becke Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[8]  P. Bartlett Studies in physical and theoretical chemistry : Vol. 55, semiconductor electrodes. H.O. Finklea (Editor). Elsevier, Amsterdam, 1988, xxii + 520 pp., Dfl.340.00, US$179.00 , 1988 .

[9]  Kazuo Takatsuka,et al.  Distribution of odd electrons in ground-state molecules , 1978 .