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11.
Effect of open metal sites on adsorption of polar and nonpolar molecules in metal-organic framework Cu-BTC 总被引:1,自引:0,他引:1
Atomistic grand canonical Monte Carlo simulations were performed in this work to investigate the role of open copper sites of Cu-BTC in affecting the separation of carbon monoxide from binary mixtures containing methane, nitrogen, or hydrogen. Mixtures containing 5%, 50%, or 95% CO were examined. The simulations show that electrostatic interactions between the CO dipole and the partial charges on the metal-organic framework (MOF) atoms dominate the adsorption mechanism. The binary simulations show that Cu-BTC is quite selective for CO over hydrogen and nitrogen for all three mixture compositions at 298 K. The removal of CO from a 5% mixture with methane is slightly enhanced by the electrostatic interactions of CO with the copper sites. However, the pore space of Cu-BTC is large enough to accommodate both molecules at their pure-component loadings, and in general, Cu-BTC exhibits no significant selectivity for CO over methane for the equimolar and 95% mixtures. On the basis of the pure-component and low-concentration behavior of CO, the results indicate that MOFs with open metal sites have the potential for enhancing adsorption separations of molecules of differing polarities, but the pore size relative to the sorbate size will also play a significant role. 相似文献
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Dr. Stephanie Lambie Dr. Krista G. Steenbergen Prof. Nicola Gaston 《Angewandte Chemie (International ed. in English)》2023,62(19):e202219009
Liquid GaPt catalysts with Pt concentrations as low as 1×10−4 atomic % have recently been identified as highly active for the oxidation of methanol and pyrogallol under mild reaction conditions. However, almost nothing is known about how liquid state catalysts support these significant improvements in activity. Here, ab initio molecular dynamics simulations are employed to examine GaPt catalysts in isolation and interacting with adsorbates. We find that persistent geometric features can exist in the liquid state, given the correct environment. We postulate that the Pt dopant may not be limited to direct involvement in catalysis of reactions, but rather that its presence can also enable Ga atoms to become catalytically active. 相似文献
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Holger Moroder Jessica Steger Dagmar Graber Katja Fauster Krista Trappl Viter Marquez Dr. Norbert Polacek Priv.‐Doz. Dr. Daniel N. Wilson Dr. Ronald Micura Prof. Dr. 《Angewandte Chemie (International ed. in English)》2009,48(22):4056-4060
Translation of specific small peptides on the ribosome can confer resistance to macrolide antibiotics. To reveal the molecular details of this and related phenomena, stable RNA–peptide conjugates that mimic peptidyl‐tRNA would be desirable, especially for ribosome structural biology. A flexible solid‐phase synthesis strategy now allows efficient access to these highly requested derivatives without restriction on the RNA and peptide sequences.
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Gooding KB Higgs R Hodge B Stauffer E Heinz B McKnight K Phipps K Shapiro M Winkler M Ng WL Julian RK 《Journal of the American Society for Mass Spectrometry》2004,15(6):884-892
Approximately 300,000 compounds from selected libraries were screened against a subdomain of a hepatitis C viral (HCV) RNA using a high throughput flow injection mass spectrometry (FIA-MS) method with automated data storage and analysis. Samples contained 2 microM RNA target and 10 microM of each of up to ten ligands. Preliminary studies to optimize operational parameters used the binding of aminoglycosides to the A44 subdomain of bacterial RNA. Binding (confirmed by titration) and sensitivity were maximized within the constraints of the library and throughput. The mobile phase of 5 mM ammonium acetate in 50% isopropanol maintained the noncovalent complexes and provided good detection by electrospray mass spectrometry. Additionally, this composition maximized general solubility of the various classes of compounds including the oligonucleotide and organic library molecules. Cation adduction was insignificant in this screen although some solute and target dependent acetate adduction was observed. The ion trap mass spectrometer provided sufficient mass resolution to identify complexes of RNA with known components of the library. Converted mass spectral data (netCDF) were subjected to two types of statistical evaluation based on binding. The first algorithm identified noncovalent complexes that correlated with the molecular weights of the injected compounds. The second yielded the largest peak in the noncovalent complex region of the spectrum; this spectrum may or may not correlate with expected well components. Sixty-three compounds were confirmed to bind by more stringent secondary testing. Titrations, which were carried out with selected binding compounds, yielded a range of dissociation constants. Biological activity was observed for eleven confirmed binders. 相似文献
15.
A liquid chromatography-mass spectrometry (LC-MS/MS) method using hydrophilic interaction liquid chromatography (HILIC) was developed for the analysis of neurotoxins β-N-methylamino-L-alanine (BMAA) and 2,4-diaminobutyric acid (DAB), using multiple reaction monitoring (MRM) scan mode. Oasis-MCX and Strata-X-C polymeric cation-exchange cartridges were used to clean extracts of cyanobacterial cultures, including two strains of Microcystis aeruginosa and one strain of Nostoc sp. The performance of the solid-phase extraction (SPE) cartridges for BMAA and DAB were evaluated using mixed standards and spiked cyanobacterial extracts, which demonstrated recoveries of BMAA and DAB ranging from 66% to 91%. Matrix effects in LC-MS/MS were evaluated, and while there was no effect on BMAA quantitation, suppression of DAB was found. Full scan (Q1) and enhanced product ion (EPI) monitoring showed that the DAB suppression may be due to closely eluting compounds, including lysine, histidine, arginine and three other compounds with [M + H](+) m/z of 88, 164 and 191. The procedures developed allow the sensitive and effective analysis of trace BMAA and DAB levels in cyanobacteria. While DAB was confirmed to be present, no BMAA was found in the cyanobacterial samples tested in the present study. 相似文献
16.
André Lajeunesse Pedro A. Segura Malorie Gélinas Christiane Hudon Krista Thomas Michael A. Quilliam Christian Gagnon 《Journal of chromatography. A》2012
The presence of cyanotoxins in benthic Lyngbya wollei algae samples collected in a fluvial lake along the St. Lawrence River, Canada, was investigated using a multi-toxins method. Hydrophilic interaction liquid chromatography (HILIC) and reverse phased liquid chromatography (RPLC) were coupled to triple quadrupole mass spectrometry (LC-QqQMS) for quantification and to quadrupole-time of flight mass spectrometry (LC-QqTOFMS) for screening and confirmation. The presence of two saxitoxin analogues, LWTX-1 and LWTX-6, was confirmed in benthic Lyngbya wollei algae samples. Concentration of LWTX-1 was between 209 ± 5 and 279 ± 9 μg g?1. No other targeted cyanotoxin (such as anatoxin-a, nodularin, microcystin-LR, microcystins-RR and saxitoxin) was found in the samples. The presence of LWTX-6 was observed by using a screening approach based on an in-house database of cyanotoxins, an algorithm of identification and high resolution mass spectrometry measurements on the precursor and product ions. This work demonstrates the need for more research on the fate of benthic cyanotoxins in aquatic ecosystems such the St. Lawrence River. 相似文献
17.
Y Yunusova JS Rosenthal K Rudy M Baljko J Daskalogiannakis 《The Journal of the Acoustical Society of America》2012,132(2):1027-1038
The study examined the positional targets for lingual consonants defined using a point-parameterized approach with Wave (NDI, Waterloo, ON, Canada). The overall goal was to determine which consonants had unique tongue positions with respect to other consonants. Nineteen talkers repeated vowel-consonant-vowel (VCV) syllables that included consonants /t, d, s, z, , k, g/ in symmetrical vowel contexts /i, u, a/, embedded in a carrier phrase. Target regions for each consonant, characterized in terms of x,y,z tongue positions at the point of maximum tongue elevation, were extracted. Distances and overlaps were computed between all consonant pairs and compared to the distances and overlaps of their contextual targets. Cognates and postalveolar homorganics were found to share the location of their target regions. On average, alveolar stops showed distinctively different target regions than alveolar fricatives, which in turn showed different target region locations than the postalveolar consonants. Across talker variability in target locations was partially explained by differences in habitual speaking rate and hard palate characteristics. 相似文献
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Xingli Zhou Ying Hao Liping Yuan Sushmita Pradhan Krista Shrestha Ojaswi Pradhan Hongjie Liu Wei Li 《中国化学快报》2018,29(12):1713-1724
The different applications of nano-formulations (vesicles or nanoparticles and nanoemulsions) have been widely studied. Here, the classification, characteristics, transdermal mechanism, and application of the most popular nano-formulations in transdermal drug delivery system are reviewed. 相似文献
20.
[reaction: see text] Strong conformational biases in peptides and proteins can be achieved with 4-substituted proline residues (cis-, trans-, or disubstituted fluoroproline or hydroxyproline). The practical, divergent synthesis of peptides containing these residues, via postsynthetic modification of a peptide containing an internal trans-hydroxyproline residue, is described. Significant differences in the conformations of the peptides Ac-TYXN-NH2 were observed, including K(trans/cis) values, which varied from 1.5 (X = cis-fluoroproline) to 7.0 (X = trans-fluoroproline). 相似文献