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81.
Scoring functions: A view from the bench 总被引:2,自引:0,他引:2
Tame JR 《Journal of computer-aided molecular design》1999,13(2):99-108
Computational approaches to drug design are presently hindered by the complexity of the physical chemistry which underlies weak, non- covalent interactions between protein targets and small molecule ligands. Although a number of programs are now available for the design of novel potential ligands, it remains a key problem to rank these rapidly and reliably by estimated binding affinity. Such a step is necessary to select only the most promising candidates for synthesis and experimental characterisation. To calculate ligand affinity quickly and reliably is an extremely difficult problem, but it may well prove possible to estimate sufficiently accurately given an appropriate set of parameters to score individual protein–ligand interactions. Improvements in the situation will require a wider set of thermodynamically characterised systems than is currently available. 相似文献
82.
(μ3-S)FeCo2(CO)7(dppfe)的合成和晶体结构 总被引:1,自引:0,他引:1
通过简单取代反应,合成了一个新的混金属簇合物(μ3-S)FeCo2(CO)7(dppfe) (2) (dppfe=Ph2PC5H4FeC5H4PPh2).利用IR,1H NMR,MS 和 X-ray单晶衍射的方法对簇合物2进行了结构表征.簇合物2的晶体属于三斜晶系,空间群为Pī.晶胞参数: a=1.132 4(15) nm, b=1.3670(17) nm, c=1.5769(2) nm,α=114.646(2)°,β=100.340(2)°,γ=100.113(3)°, V=2.0953(5) nm3. 相似文献
83.
钒的氨基酸配合物具有重要的生物和医学意义。VO(Ⅱ)-组氨酸配合物及VO(Ⅱ)-π受体二元配合物的ESR研究已有报道。但是VO(Ⅱ)-氨基酸-π受体三元配合物的结构及其ESR研究至今未见报道。本文考察了VOSO_4与组氨酸(His)和邻菲啰啉(Phen)及α,α′-联吡啶(bipy)三元体系在不同酸度(pH=1~14)的乙二醇/水(1:1)溶液中低温(173K)ESR波谱,获得了不同pH条件下配合情况的详细信息。 相似文献
84.
85.
E. A. Fedorova N. V. Glushkova M. N. Bochkarev H. Schumann H. Hemling 《Russian Chemical Bulletin》1996,45(8):1996-1999
Reactions of naphthaleneeuropium and naphthaleneytterbium, C10H8Ln(DME) (Ln = Eu or Yb), with phenylacetylene are accompanied by the formation of the C-C bond and yield the complexes of composition Ph2C4H2Ln(DME)2. Hydrolysis of the Ph2C4H2Ln(DME)2 complexes affords a mixture of isomers of 1,4-diphenyl-1,3-butadiene. Reactions of C10H8[LnI(DME)2]2 with PhCCH yield mixed iodine-ethynyl complexes [ILn(-CCPh)(DME)2]2. According to the data of X-ray diffraction analysis, the ytterbium complex consists of two YbI(DME)2 units bonded through two bridging CCPh groups. The crystals of this complex belong to the space groupP21/c. The central cyclic Yb-C-Yb-C fragment is planar; the C(I)-Yb(I)-C(I) angle is 86.4(3)°. The Yb-C bond lengths are 2.584(8) and 2.603(9) Å.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 2101–2104, August, 1996. 相似文献
86.
In a reaction system consisting of FeCl2,tetrathiometallate and cycloalkylthiolate,two Fe4S4 cubane-like cluster compounds were obtained with the following crystallographic data:(PhCH2NMe32[Fe4S4 (SC5H9)4](Ⅰ),monoclinic space group P21/c,a=1.6327(4),6=1.1229(3),c=2.802 5( 10) nm,β=94.63(2)°,Z=4,and R=0.074; (Et4N)2[Fe4S4(SC6H11)4](Ⅱ),tetragonal space group I42m,a=1.16705(9),b=1.167 06(2),c=2.063 26(5) nm,Z=2,Dabs=1.28 g/cm3,and R=0.078 The participation of cy-cloalkylthiolate ligand does not obviously arouse the change of the Fe4S4 core structure.Meanwhile,the influence of the cation on the structural symmetry of the Fe4S4 cluster dianion is also discussed. 相似文献
87.
Liang Oyang Hao-Ling Sun Xin-Yi Wang Jun-Ran Li Dao-Bo Nie Wen-Fu Fu Song Gao Kai-Bei Yu 《Journal of Molecular Structure》2005,740(1-3):175-180
Ternary terbium complexes with p-aminobenzoic acid (HL), [TbL3(DMSO)(H2O)]2 (1), [TbL3(DMF)(H2O)]2 (2) and [TbL3(Bpy)(H2O)]2·2H2O (3) (DMSO=dimethyl sulfoxide, DMF=N, N- dimethylformamide, Bpy=2, 2′- bipyridyl) have been synthesized, and their crystal structures determined. The luminescence properties of these complexes, including both the emission quantum yield and the fluorescence lifetime, have been investigated. The effect of a second ligand on the crystal structure and luminescence property of the ternary terbium p-aminobenzoic acid complexes, and the relationship between luminescence properties and crystal structure, including coordination mode of the L− ligand and the characteristics of a second ligand, are discussed. 相似文献
88.
Rosenberg Edward Freeman William Carlos Zinnia Hardcastle Kenneth Yong Jin Yoo Milone Luciano Gobetto Roberto 《Journal of Cluster Science》1992,3(4):439-457
The general relationships between trinuclear cluster reactivity and the ligand dynamical processes in these systems are explored. Three specific mechanistic studies are presented: (1) the rate and stereochemistry of ligand addition to 3-imidoyl complexes, (2) the factors influencing the rate of carbon-hydrogen bond activation in 3-alkyne complexes, and (3) the origin of anomalously large kinetic deuterium isotope effect in metal to ligand and ligand to metal hydrogen transfer in trinuclear and binuclear complexes. In all three cases, the current state of the mechanistic studies are summarized and the possible rate of specific ligand dynamical processes in controlling the mechanism are put forth. 相似文献
89.
A new Co(II) complex with tridentate Schiff base ligand with a N,N,O donor set has been synthesized and characterized by single X-ray technique and spectroscopic techniques. The thermochemical properties have been studied. X-ray structure analysis of the title compound Co(II)L2 [HL = 2-methyl-6-(2′-hydroxybenzylideneamino) pyridine] shows that the polyhedron around Co(II) is a distorted tetrahedron, and the self-assembly via intermolecular π-π interactions leads to a three-dimensional network. Crystal data for the title complex C26H22CoN4O2: Monoclinic, space group Ia, a = 11.741(7) Å, b = 8.149(5) Å, c = 22.764(16) Å, β = 98.530(12)°, V = 2154(2) Å3, Z = 4. 相似文献
90.
Mixed-ligand NiIII complexes with -nitroso--naphthol, -nitroso--naphthol,o-ethylxanthate, andN,N-diethyldithiocarbamate as ligands have been studied by ESR in liquid and frozen solutions. The degrees of symmetry distortion for the first coordination sphere of these complexes have been determined. It is shown that the transition from planar square NiIIL2 complexes to more stable octahedral NiIIIL2L and NiIIILL2 complexes occursvia the radical addition mechanism. A method for trapping short-lived radicals is suggested on the basis of the complex formation scheme.Translted fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1513–1515, August, 1995.The work was financially supported by the Russian Foundation for Basic Research (Project No. 93-03-5050) 相似文献