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Lead is a toxic heavy metal whose detoxification in organisms is mainly carried out by its coordination with some metalloproteins such as metallothioneins (MTs). Two Pb-MT complexes, named as Pb7-MT2(I) and Pb7-MT2(II), form under neutral and weakly acidic conditions, respectively. However, the structures of the two complexes, which are crucial for a better(More)
Surface enhanced Raman scattering (SERS) of pyridine adsorbed on Au@Pd core/shell nanoparticles has been investigated theoretically with quantum chemical method, generalized Mie theory and three-dimensional finite-difference time domain (3D-FDTD) method. We first studied the influence of the coated Pd on the electronic structure of Au nanoparticle, and(More)
Poly(N-vinyl-2-pyrrolidone) (PVP) is often used to protect active Au clusters from coalescence. The influences of PVP on the O2 adsorption on Au32 clusters were investigated using density functional theory calculations. Various low-lying structures of O2:Au32 and O2:Au32:PVP complexes, in which the Au32 is either neutral or anionic and the O2 is either(More)
Understanding the structure of mammal Bi-containing metallothionein-2 (Bi-MT2) is of great physiological significance due to the importance of Bi-MT2 in alleviating adverse effect of anti-cancer drugs. A unique feature of rabbit liver Bi-MT2 is the metal-oxygen bond (BiO), which is absent in well-characterized Zn-MT2 and Cd-MT2. However, the ligand(More)
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