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An approach using the finite difference solution of the Poisson-Boltzmann equation to estimate binding free energy changes for two receptor–ligand systems, arabinose binding protein and sulfate binding protein, is presented. The eight calculated binding free energy changes agree with experiment, showing a correlation coefficient of 0.92 and energy deviations of 1 kcal/mol or less. More importantly, the decomposition of solvation and assembly energies in this approach provides an understanding of binding mechanisms and therefore could suggest directions to alter binding affinities. The method is demonstrated to be useful in analyzing experimental binding structures and predicting binding effects of mutants or modified ligands for macromolecular systems, in which the electrostatic forces dominate the overall interaction and the structural perturbations upon modifications are small. © 1995 by John Wiley & Sons, Inc. 相似文献
135.
Zhang H Zhou Y Zhang M Shen T Li Y Zhu D 《Journal of colloid and interface science》2002,251(2):443-446
A dyad-anthraquinone-methyl ester of fluorescein-and its model compound-butyl ester-were synthesized. The effects of photo-induced electron transfer from fluorescein to an organic anthraquinone acceptor and injection into inorganic colloidal TiO(2) were studied respectively. It is found that the photo-induced electron transferring to an organic acceptor is much faster than injecting into inorganic colloidal particles when fluorescein was excited by visible light. While inorganic colloidal TiO(2) was excited by UV, the electron of fluorescein will inject into TiO(2). 相似文献
136.
Ye S Zhou W Abe M Nishida T Cui L Uosaki K Osawa M Sasaki Y 《Journal of the American Chemical Society》2004,126(24):7434-7435
A highly selective ligand exchange reaction is realized in the self-assembled monolayer (SAM) of a triruthenium cluster on a gold electrode surface under precise electrochemical potential control. CO as well as NO molecules, which are known to play key roles in many chemical, biological, and environmental systems, can be efficiently introduced into the SAM by electrochemically tuning the electronic state of the Ru site. These unique surface reactions are more convenient and efficient than conventional ligand exchange reactions in solution and could be used for the elucidation of the electron-transfer mechanism in a biological system as well as in the development of molecular sensors and devices. 相似文献
137.
茂基稀土胺化物(MeCp)2YbNPh2(THF)与异氰酸正己酯(n-HexylNCO)按11摩尔比反应, 分离出产物{(MeC5H4)2Yb[OC(NPh2)N(n-hexyl)]}2. 产物经元素分析和核磁共振表征, 并测定了其晶体结构. 配合物属三斜晶系, R-3空间群, 晶胞参数为a=2.9533(11) nm, b=2.9533(11) nm, c=1.5873(6) nm, V=11.9896(80) nm3, Z=9, Dc=1.562 mg·m-3, μ=3.536 mm-1 (Mo Kα), F(000)=5670, R=0.034, Rw=0.064. 该化合物具有二个对称氧桥的双分子结构, 并存在着由氮原子向中心金属镱分子内配位而形成的三环骨架, 中心金属镱的配位数是九, 整个分子呈中心对称. 相似文献
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139.
Jin-Lin Shen Christian Hummert B. Luckas 《Analytical and bioanalytical chemistry》1997,357(1):101-104
Extracts containing the diarrhetic shellfish poisoning (DSP) toxins okadaic acid (OA), dinophysistoxin-2 (DTX2), and dinophysistoxin-1 (DTX1) were purified on a silica gel cartridge and derivatized with 4-bromomethyl-7 methoxycoumarin (BrMmc). After pre-column derivatization
the BrMmc derivatives of the DSP toxins were directly injected into an HPLC system, isocratically eluted, and quantified by
fluorescence detection. The signals of the esters showed good linearity in the fluorescence detector within the examined contamination
range of 0.03 mg DSP/kg to 2.5 mg DSP/kg. The detection limits for the DSP toxins as 7-Mmc esters were 0.04 ng (corresponding
to 0.05 mg DSP/kg). The chromatographic conditions allow to couple the HPLC device with mass spectrometry. The method was
tested with various mussel tissue samples.
Received: 14 December 1995/Revised: 26 January 1996/Accepted: 30 January 1996 相似文献
140.
制备出了内径从0.46~0.74mm、液膜厚度从0.9~5.6μm的SE-54大口径厚液膜玻璃毛细管柱,并对它们的性能进行了评价。对低沸点的C_1-C_4烃进行了初步分离。 相似文献