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The fragmentation pathways of deprotonated cyclic dipeptides have been studied by electrospray ionization multi-stage mass spectrometry (ESI-MSn) in negative mode. The results showed that the fragmentation pathways of deprotonated cyclic dipeptides depended significantly on the different substituents, the side chains of amino acid residues at the(More)
First-principles quantum mechanical/molecular mechanical free energy calculations have been performed to provide the first detailed computational study on the possible mechanisms for reaction of proteasome with a representative peptide inhibitor, Epoxomicin (EPX). The calculated results reveal that the most favorable reaction pathway consists of five steps.(More)
The C-repeat binding factor (CBF) is crucial for regulation of cold response in higher plants. In Arabidopsis, the mechanism of CBF3-caused growth retardation is still unclear. Our present work shows that CBF3 shares the similar repression of bioactive gibberellin (GA) as well as upregulation of DELLA proteins with CBF1 and -2. Genetic analysis reveals that(More)
In this study, molecular dynamics (MD) simulations and first-principles quantum mechanical/molecular mechanical free energy (QM/MM-FE) calculations have been performed to uncover the fundamental reaction pathway of proteasome with a representative inhibitor syringolin A (SylA). The calculated results reveal that the reaction process consists of three steps.(More)
A novel fluorescent chemodosimeter based on 1,8-naphthyridine exhibits high selectivity to Zn(2+) and Cu(2+). When 1-(7-acetamino-1,8-naphthyridyl)-2-(6-diacetaminopyridyl)ethene was mixed with CuCl2, hydrolysis of the acetamino group catalyzed by Cu(2+) complex was first observed. Resulting from coordination and hydrolysis catalyzed by the corresponding(More)
Economic performance is very important to advanced process control projects investigating whether the investment of control technology is worthwhile. In this paper economic performance assessment of a simulated electric arc furnace is conducted. The dependence of controlled variables and the corresponding economic impact are highlighted.
A highly efficient and concise one-pot strategy for the direct amination of quinoline N-oxides via copper-catalyzed dehydrogenative C-N coupling has been developed. The desired products were obtained in good to excellent yields for 22 examples starting from the parent aliphatic amines. This methodology provides a practical pathway to 2-aminoquinolines and(More)
A series of wide-bandgap (WBG) copolymers with different alkyl side chains are synthesized. Among them, copolymer PBT1-EH with moderatly bulky side chains on the acceptor unit shows the best photovoltaic performance with power conversion efficiency over 10%. The results suggest that the alkyl side-chain engineering is an effective strategy to further tuning(More)
In this paper, two possible mechanisms (mechanisms A and B) on the stereoselective [2 + 2] cycloaddition of aryl(alkyl)ketenes and electron-deficient benzaldehydes catalyzed by N-heterocyclic carbenes (NHCs) have been investigated using density functional theory (DFT). Our calculated results indicate that the favorable mechanism (mechanism A) includes three(More)