The most softwares for protein-protein docking are regarded as two proteins being rigid, and take no account of the flexibility of proteins, which causes conformation variety of the interface because of interaction of...
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The most softwares for protein-protein docking are regarded as two proteins being rigid, and take no account of the flexibility of proteins, which causes conformation variety of the interface because of interaction of the interface amino acids. On the premise of the rigidity of protein-protein docking, by the method of molecular dynamic simulation, we search the protein-protein interface conformations of the complexes which grounded on the rigid docking. Since the interaction of the amino acid was taken into account, to a certain extent, the complex conformations are more perfect.
New transition metal sandwich compounds, [(η 5-C 5H 5)M(MeSiB 10H 10)] -(M=Co, Rh and Ir) have been investigated by using DFT/B3LYP method with relativistic pseudopotentials to study the optimized geometry and the el...
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New transition metal sandwich compounds, [(η 5-C 5H 5)M(MeSiB 10H 10)] -(M=Co, Rh and Ir) have been investigated by using DFT/B3LYP method with relativistic pseudopotentials to study the optimized geometry and the electronic *** results obtained are in good agreement with the experimental *** is concluded that silaborane cage has stronger coordination abilities and the metal-Si bond length is very *** electronic structure characters indicate that these sandwich cpmplexes satisfy the 18-electron rule, although they are thermally stable, and they may be photochemically active.
Geometrical optimization and theoretical calculation of the vibrational spectra have been performed for his(C-p-carboranyl) (C2B10H11)2 by using Gaussian 94 program at STO-3G and 6-31G basis sets respectively. The opt...
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Geometrical optimization and theoretical calculation of the vibrational spectra have been performed for his(C-p-carboranyl) (C2B10H11)2 by using Gaussian 94 program at STO-3G and 6-31G basis sets respectively. The optimization bond lengths are in agreement with X-ray experimental values. The calculated results show that in the title compound two icosa-hedral carboranyl cages seem rigid and the D5d arrangement is more stable than the D5h ar-rangement. The assignments have been made on the basis of analysis of vibrational *** carboranyl cage can be regarded as a pseudoatom. Raman line at 250cm-1 correspounds to the quasidiatomic molecule vibration.
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