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151.
Sweta Misra Shailja Misra-Bhattacharya Ray J. Butcher Diksha Katiyar 《Tetrahedron: Asymmetry》2017,28(5):734-743
The resolution of racemic coumarinyl amino alcohols 5–10 was achieved by using the inexpensive and readily accessible chiral resolving agent N-carbethoxy-l-proline (S)-11. Direct esterification of rac-5–10 with (S)-11 furnished diastereomeric esters, which were easily separated by column chromatography. The obtained diastereomers yielded the desired enantiopure coumarinyl amino alcohols (S)-(+)-5–10 and (R)-(?)-5–10 in good yields with high enantiomeric excess on saponification. The absolute configurations were determined by X-ray crystal analysis and/or by comparison of the specific rotations. Furthermore, in in vitro antifilarial motility inhibition assays, enantiopure coumarins (S)-(+)-9, (R)-(?)-9 and (S)-(+)-10, (R)-(?)-10 were found to be less efficient in affecting the viability of macrofilariae of Brugia malayi than their racemic forms 9 and 10, respectively, indicating the synergistic effect of the enantiomers in evoking antifilarial action. 相似文献
152.
Sangeeta Ray Banerjee Jon Zubieta 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(5):m208-m209
The title compound, methylene bis[bis(N,N‐diethylamino)carbeniumdithiocarboxylate] pentachlorooxorhenium, (C21H42N4S4)[ReCl5O], is the result of an unusual dimerization of the ligand bis(N,N‐diethylamino)carbeniumdithiocarboxylate [(Et2N)2C2S2] upon reaction with [ReOCl3(PPh3)2] in chloroform under reflux conditions. The compound was obtained as a dicationic moiety, with the molecular [ReOCl5]2− anion providing the charge compensation. The planes of the carbenium and thiocarboxylate moieties are nearly perpendicular to one another and the backbone C—C bond length in the N2CCS2 group is the same as a normal C—C single‐bond length. 相似文献
153.
We report here an efficient implementation of the finite difference Poisson-Boltzmann solvent model based on the Modified Incomplete Cholsky Conjugate Gradient algorithm, which gives rather impressive performance for both static and dynamic systems. This is achieved by implementing the algorithm with Eisenstat's two optimizations, utilizing the electrostatic update in simulations, and applying prudent approximations, including: relaxing the convergence criterion, not updating Poisson-Boltzmann-related forces every step, and using electrostatic focusing. It is also possible to markedly accelerate the supporting routines that are used to set up the calculations and to obtain energies and forces. The resulting finite difference Poisson-Boltzmann method delivers efficiency comparable to the distance-dependent dielectric model for a system tested, HIV Protease, making it a strong candidate for solution-phase molecular dynamics simulations. Further, the finite difference method includes all intrasolute electrostatic interactions, whereas the distance dependent dielectric calculations use a 15-A cutoff. The speed of our numerical finite difference method is comparable to that of the pair-wise Generalized Born approximation to the Poisson-Boltzmann method. 相似文献
154.
155.
Syvitski RT Li Y Auclair K Ortiz De Montellano PR La Mar GN 《Journal of the American Chemical Society》2002,124(48):14296-14297
Solution 1H NMR is used to probe the environments of the donor protons of eight strong hydrogen bonds on the distal side of the heme substrate in the cyanide-inhibited, substrate-bound complex of human heme oxygenase, hHO. It is demonstrated that significant magnetization transfer from the bulk water signal to the eight labile protons does not result from chemical exchange, but from direct nuclear Overhauser effect due to the dipolar interaction of these labile protons with "ordered" water molecules. The enzyme labile proton to water proton distances are estimated at approximately 3 A. It is proposed that the role of the strong hydrogen-bonding network is to immobilize numerous water molecules which both stabilize the activated hydroperoxy species and funnel protons to the active site. 相似文献
156.
This paper reports a new solid support reagent that showed high degrees of selective molecular reactivity and molecular recognition in homo-functional reactions (reactions having similar reactive functionality in reactants and products). 相似文献
157.
Gorzelle BM Hoffman AK Keyes MH Gray DN Ray DG Sanders CR 《Journal of the American Chemical Society》2002,124(39):11594-11595
Amphipathic polymers ("amphipols") were introduced several years ago (Tribet, C.; Audebert, R.; Popot, J.-L. Proc. Natl. Acad. Sci. U.S.A. 1996, 93, 15047-15050) as an alternative method for solubilizing integral membrane proteins in stable, nativelike conformations. However, direct maintenance of full membrane protein functionality in amphipol solutions has not previously been demonstrated in the absence of added lipid or detergent. In this contribution, the first zwitterionic amphipol "PMAL-B-100" is introduced. PMAL-B-100 not only maintains membrane protein structure and solubility, but also supports the full catalytic activity of an integral membrane enzyme, diacylglycerol kinase, in the complete absence of additional lipid or detergent. All of the roles which a lipid bilayer normally plays in maintaining diacylglycerol kinase's structure and in facilitating catalysis are satisfied by the environment and interactions supplied by PMAL-B-100. 相似文献
158.
Rahul Pandit Samriddhi Sankar Ray Dhrubaditya Mitra 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,64(3-4):463-469
We give an overview of the progress that has been made in recent years in understanding dynamic multiscaling in homogeneous, isotropic turbulence and related problems. We emphasise the similarity of this problem with the dynamic scaling of time-dependent correlation functions in the vicinity of a critical point in, e.g., a spin system. The universality of dynamic-multiscaling exponents in fluid turbulence is explored by detailed simulations of the GOY shell model for fluid turbulence. 相似文献
159.
160.
The observed acoustic paramagnetic resonance spectra of V3+ in MgO are shown to be due to the effects of the excited vibronic levels on the low lying spin-orbit states of V3+ ion at the cubic site. 相似文献