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31.
Bishop MM Lindoy LF Parkin A Turner P 《Dalton transactions (Cambridge, England : 2003)》2005,(15):2563-2571
Pseudo-macrocyclic complexes of copper(II), and in one instance nickel(II), incorporating the bidentate ligands methyl N-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)imidocarbamate and N,N-dimethyl-N'-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)guanidine are reported and their X-ray structures compared with those previously reported for related complexes of two N-(4-oxo- 5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)alkanimidamides. A feature of these complexes is that they are capable of forming hydrogen bonded chains or chains in which adjacent complexes are linked by phenyl 'embraces'. Changes in supramolecular structure arising from small changes in ligand structure or on crystallisation from different solvents are also discussed. 相似文献
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David M. Bishop 《Theoretical chemistry accounts》1967,8(4):285-291
A series of semiempirical molecular orbital calculations for the SO4 2? ion is described. These calculations show the effect on the order of the molecular orbital energy levels of a) using the Wolfsberg-Helmholz approximation, b) using the Cusachs approximation, c) variation of the proportionality constant, F, in the Wolfsberg-Helmholz approximation, d) inclusion of d-orbitals in the basis set, and e) variation of ζd when d-orbitals are included. It is found that the highest filled level is t 1 for all the Wolfsberg-Helmholz calculations when d-orbitals are included and is 3t 2 for all the other calculations. 相似文献
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Ab initio calculations are presented for H2 and D2 relative Raman intensities originating from common rotational levels for both vibrational-rotational and pure rotational transitions. Factors f(J) required to correct measured intensities for molecular non-rigidity (e.g. in temperature measurements) are tabulated. The calculations are compared with literature perturbation-theory equations (significant differences at large J in vibration-rotation) and with experiment. 相似文献
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Sarmiento M Mooney P Bishop JM Biswas N Cason NM Dauwe L Godfrey J Kenney VP Pemper R Rojek E Ruchti RC Shephard WD Edelstein RM Forsyth CP Gamarnik K Ginther G Kreymer AE Lipton R McQuade JM Potter DM Russ JS Spiegel L Johnson DE Buchholz D Cremaldi L Delchamps SW Mao HS Rosen JL Sakumoto W Schluter RA Sontz SB Winter C 《Physical review D: Particles and fields》1992,45(7):2244-2248
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Protein kinases are an important class of enzymes controlling virtually all cellular signaling pathways. Consequently, selective inhibitors of protein kinases have attracted significant interest as potential new drugs for many diseases. Computational methods, including molecular docking, have increasingly been used in the inhibitor design process [1]. We have considered several docking packages in order to strengthen our kinase inhibitor work with computational capabilities. In our experience, AutoDock offered a reasonable combination of accuracy and speed, as opposed to methods that specialize either in fast database searches or detailed and computationally intensive calculations.However, AutoDock did not perform well in cases where extensive hydrophobic contacts were involved, such as docking of SB203580 to its target protein kinase p38. Another shortcoming was a hydrogen bonding energy function, which underestimated the attraction component and, thus, did not allow for sufficiently accurate modeling of the key hydrogen bonds in the kinase-inhibitor complexes.We have modified the parameter set used to model hydrogen bonds, which increased the accuracy of AutoDock and appeared to be generally applicable to many kinase-inhibitor pairs without customization. Binding to largely hydrophobic sites, such as the active site of p38, was significantly improved by introducing a correction factor selectively affecting only carbon and hydrogen energy grids, thus, providing an effective, although approximate, treatment of solvation. 相似文献