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Ján Jakubík 《Czechoslovak Mathematical Journal》2003,53(1):103-111
In this paper we apply the notion of cell of a lattice for dealing with graph automorphisms of lattices (in connection with a problem proposed by G. Birkhoff). 相似文献
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Vít Kremláček Erik Kertész Prof. Zoltán Benkő Milan Erben Robert Jirásko Prof. Aleš Růžička Prof. Roman Jambor Prof. Libor Dostál 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(52):13096-13097
Invited for the cover of this issue are Zoltán Benkő, Libor Dostál and co-workers at the University of Pardubice and the Budapest University of Technology and Economics. The image depicts signs for the two different pathways representing the two differing reaction types which were clearly observed for 2,1-benzazaphosphole. Read the full text of the article at 10.1002/chem.202101686 . 相似文献
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Biology‐Oriented Synthesis of a Withanolide‐Inspired Compound Collection Reveals Novel Modulators of Hedgehog Signaling 下载免费PDF全文
Dr. Jakub Švenda Dipl.‐Biochem. Michael Sheremet M. Sc. Lea Kremer Lukáš Maier Dr. Jonathan O. Bauer Prof. Dr. Carsten Strohmann Dr. Slava Ziegler Dr. Kamal Kumar Prof. Dr. Herbert Waldmann 《Angewandte Chemie (International ed. in English)》2015,54(19):5596-5602
Biology‐oriented synthesis employs the structural information encoded in complex natural products to guide the synthesis of compound collections enriched in bioactivity. The trans‐hydrindane dehydro‐δ‐lactone motif defines the characteristic scaffold of the steroid‐like withanolides, a plant‐derived natural product class with a diverse pattern of bioactivity. A withanolide‐inspired compound collection was synthesized by making use of three key intermediates that contain this characteristic framework derivatized with different reactive functional groups. Biological evaluation of the compound collection in cell‐based assays that monitored biological signal‐transduction processes revealed a novel class of Hedgehog signaling inhibitors that target the protein Smoothened. 相似文献
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The multicopper oxidases (MCOs) couple the four-electron reduction of dioxygen to water with four one-electron oxidations of various substrates. Extensive spectroscopic studies have identified several intermediates in the MCO catalytic cycle, but they have not been able to settle the structures of three of the intermediates, viz. the native intermediate (NI), the peroxy intermediate (PI), and the peroxy adduct (PA). The suggested structures have been further refined and characterized by quantum mechanical/molecular mechanical (QM/MM) calculations. In this paper, we try to establish a direct link between theory and experiment, by calculating spectroscopic parameters for these intermediates using multireference wave functions from the multistate CASPT2 and MRDDCI2 methods. Thereby, we have been able to reproduce low-spin ground states (S = 0 or S = 1/2) for all the MCO intermediates, as well as a low-lying (approximately 150 cm-1) doublet state and a doublet-quartet energy gap of approximately 780 cm-1 for the NI. Moreover, we reproduce the zero-field splitting (approximately 70 cm-1) of the ground 2E state in a D3 symmetric hydroxy-bridged trinuclear Cu(II) model of the NI and obtain a quantitatively correct quartet-doublet splitting (164 cm-1) for a mu3-oxo-bridged trinuclear Cu(II) cluster. All results support the suggestion that the NI has an O2- atom in the center of the trinuclear cluster, whereas both the PI and PA have an O22- ion in the center of the cluster, in agreement with the QM/MM results and spectroscopic measurements. 相似文献
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Martowicz Adam Kantor Sławomir Pieczonka Łukasz Bryła Jakub Roemer Jakub 《Meccanica》2021,56(4):841-854
Meccanica - The work is devoted to the numerical aspects of the modeling tool elaborated to simulate the phenomenon of solid phase transformation in shape memory alloys. Particularly, a nonlocal... 相似文献