排序方式: 共有11条查询结果,搜索用时 15 毫秒
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Andrejs Petruhins Arni Sigurdur Ingason Martin Dahlqvist Aurelija Mockute Muhammad Junaid Jens Birch Jun Lu Lars Hultman Per O. Å. Persson Johanna Rosen 《固体物理学:研究快报》2013,7(11):971-974
Ab‐initio calculations have been used to investigate the phase stability and magnetic state of Crn+ 1GaCn MAX phase. Cr2GaC (n = 1) was predicted to be stable, with a ground state corresponding to an antiferromagnetic spin configuration. Thin‐film synthesis by magnetron sputtering from elemental targets, including liquid Ga, shows the formation of Cr2GaC, previously only attained from bulk synthesis methods. The films were deposited at 650 °C on MgO(111) substrates. X‐ray diffraction and high‐resolution transmission electron microscopy show epitaxial growth of (000?) MAX phase. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
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Joana Smirnovienė Dr. Alexey Smirnov Audrius Zakšauskas Dr. Asta Zubrienė Dr. Vytautas Petrauskas Aurelija Mickevičiūtė Vilma Michailovienė Dr. Edita Čapkauskaitė Dr. Elena Manakova Prof. Saulius Gražulis Dr. Lina Baranauskienė Prof. Wen-Yih Chen Prof. John E. Ladbury Prof. Daumantas Matulis 《ChemistryOpen》2021,10(5):567-580
A key part of the optimization of small molecules in pharmaceutical inhibitor development is to vary the molecular design to enhance complementarity of chemical features of the compound with the positioning of amino acids in the active site of a target enzyme. Typically this involves iterations of synthesis, to modify the compound, and biophysical assay, to assess the outcomes. Selective targeting of the anti-cancer carbonic anhydrase isoform XII (CA XII), this process is challenging because the overall fold is very similar across the twelve CA isoforms. To enhance drug development for CA XII we used a reverse engineering approach where mutation of the key six amino acids in the active site of human CA XII into the CA II isoform was performed to provide a protein chimera (chCA XII) which is amenable to structure-based compound optimization. Through determination of structural detail and affinity measurement of the interaction with over 60 compounds we observed that the compounds that bound CA XII more strongly than CA II, switched their preference and bound more strongly to the engineered chimera, chCA XII, based on CA II, but containing the 6 key amino acids from CA XII, behaved as CA XII in its compound recognition profile. The structures of the compounds in the chimeric active site also resembled those determined for complexes with CA XII, hence validating this protein engineering approach in the development of new inhibitors. 相似文献
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The paper is devoted to obtaining the asymptotic expansion and determination of the structure of the remainder term taking into consideration large deviations in the Cramér zone for the distribution density function of the standardized compound Poisson process. Following Deltuvien? and Saulis (Acta Appl Math 78:87–97, 2003. doi: 10.1023/A:1025783905023; Lith Math J 41:620–625, 2001) and Saulis and Statulevi?ius [Limit theorems for large deviations. Mathematics and its applications (Soviet Series), vol 73, pp 154–187, Kluwer, Dordrecht, 1991], the solution to the problem is achieved by first using a general lemma presented by Saulis (see Lemma 6.1 in Saulis and Statulevi?ius 1991, p. 154) on the asymptotic expansion for the density function of an arbitrary random variable with zero mean and unit variance and combining methods for cumulants and characteristic functions. By taking into consideration the large deviations in the Cramér zone for the density function of the standardized compound Poisson process, the result for the asymptotic expansion extends the asymptotic expansions for the density function of the sums of non-random number of summands (Deltuvien? and Saulis 2003, 2001). 相似文献
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In this paper, we consider a random variable \(Z_{t}=\sum_{i=1}^{N_{t}}a_{i}X_{i}\), where \(X, X_{1}, X_{2}, \ldots\) are independent identically distributed random variables with mean E X=μ and variance D X=σ 2>0. It is assumed that Z 0=0, 0≤a i <∞, and N t , t≥0 is a non-negative integer-valued random variable independent of X i , i=1,2,…?. The paper is devoted to the analysis of accuracy of the standard normal approximation to the sum \(\tilde{Z}_{t}=(\mathbf{D}Z_{t})^{-1/2}(Z_{t}-\mathbf{E}Z_{t})\), large deviation theorems in the Cramer and power Linnik zones, and exponential inequalities for \(\mathbf{P}(\tilde{Z}_{t}\geq x)\). 相似文献
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Lina Raudone Viktorija Puzeryt Gabriele Vilkickyte Aurelija Niekyte Juozas Lanauskas Jonas Viskelis Pranas Viskelis 《Molecules (Basel, Switzerland)》2021,26(16)
Sea buckthorn (Hippophae rhamnoides L. (HR)) leaf powders are the underutilized, promising resource of valuable compounds. Genotype and processing methods are key factors in the preparation of homogenous, stable, and quantified ingredients. The aim of this study was to evaluate the phenolic, triterpenic, antioxidant profiles, carotenoid and chlorophyll content, and chromatic characteristics of convection-dried and freeze-dried HR leaf powders obtained from ten different female cultivars, namely ‘Avgustinka’, ‘Botaniceskaja Liubitelskaja’, ‘Botaniceskaja’, ‘Hibrid Percika’, ‘Julia’, ‘Nivelena’, ‘Otradnaja’, ‘Podarok Sadu’, ‘Trofimovskaja’, and ‘Vorobjovskaja’. The chromatic characteristics were determined using the CIELAB scale. The phytochemical profiles were determined using HPLC-PDA (high performance liquid chromatography with photodiode array detector) analysis; spectrophotometric assays and antioxidant activities were investigated using ABTS (2,2′-Azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)) and FRAP (ferric ion reducing antioxidant power) assays. The sea buckthorn leaf powders had a yellowish-green appearance. The drying mode had a significant impact on the total antioxidant activity, chlorophyll content, and chromatic characteristics of the samples; the freeze-dried samples were superior in antioxidant activity, chlorophyll, carotenoid content, and chromatic profile, compared to convection-dried leaf powder samples. The determined triterpenic and phenolic profiles strongly depend on the cultivar, and the drying technique had no impact on qualitative and quantitative composition. Catechin, epigallocatechin, procyanidin B3, ursolic acid, α-amyrin, and β-sitosterol could be used as quantitative markers in the phenolic and triterpenic profiles. The cultivars ‘Avgustinka’, ‘Nivelena’, and ‘Botaniceskaja’ were superior to other tested cultivars, with the phytochemical composition and antioxidant activity. 相似文献
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Aurelija Mockute Per O. Å. Persson Fridrik Magnus Arni Sigurdur Ingason Sveinn Olafsson Lars Hultman Johanna Rosen 《固体物理学:研究快报》2014,8(5):420-423
(Cr1–xMnx)2AlC MAX phase thin films were synthesized by cathodic arc deposition. Scanning transmission electron microscopy including local energy dispersive X‐ray spectroscopy analysis of the as‐deposited films reveals a Mn incorporation of as much as 10 at% in the structure, corresponding to x = 0.2. Magnetic properties were characterized with vibrating sample magnetometry, revealing a magnetic response up to at least room temperature. We thus verify previous theoretical predictions of an antiferromagnetic or ferromagnetic ground state for Cr2AlC upon alloying with Mn. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献