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71.
Okimoto N Nakamura T Suenaga A Futatsugi N Hirano Y Yamaguchi I Ebisuzaki T 《Journal of the American Chemical Society》2004,126(40):13132-13139
Two molecular dynamics (MD) simulations totaling 25 ns of simulation time of monomeric scytalone dehydratase (SD) were performed. The enzyme has a ligand-binding pocket containing a cone-shaped alpha+beta barrel, and the C-terminal region covers the binding pocket. Our simulations clarified the difference in protein dynamics and conformation between the liganded protein and the unliganded protein. The liganded protein held the ligand molecule tightly and the initial structure was maintained during the simulation. The unliganded protein, on the other hand, fluctuated dynamically and its structure changed largely from the initial structure. In the equilibrium state, the binding pocket was fully solvated by opening of the C-terminal region, and the protein dynamics was connected with hydration water molecules entry into and release from the binding pocket. In addition, the cooperative motions of the unliganded protein and the hydration water molecules produced the path through the protein interior for ligand binding. 相似文献
72.
H. Yamaguchi K. Ninomiya M. Fukuda S. Itô N. Kato Y. Fukazawa 《Chemical physics letters》1980,72(2):297-300
The electronic absorption spectra of syn-[2,2] (2,6) azulenophane (1) and anti-[2,2] (2,6)azulenophane (2) were investigated via magnetic circular dichroism spectra. The anomalous fluorescence spectra were also observed. From the assignment of the absorption spectra, it was concluded that molecules 1 and 2 emitted the fluorescence from the third excited singlet state. 相似文献
73.
Crown ether dyes with pendent anionic side-arms were synthesized for extractionspectrophotometry of alkali and alkaline earth metal ions. Dramatic changes in metal selectivity were obtained simply by changing the nature of the anionic side-arm on the same crown ether skeleton. A structure/metal selectivity relationship is discussed in detail in terms of “chelate” and “intramolecular ion-pair” formation. Small metal cations (high charge density) are preferred in the extraction by a crown ether reagent with a charge-localized anionic side-arm through the formation of a “chelate”. Large metal cations (low charge density) are preferred in the extraction by reagents with a charge-delocalized anionic side-arm through the formation of an “intramolecular ion-pair”. Steric restrictions imposed by the side-arm on the metal ion approaching the crown ether are also important factor in controlling the selectivity of these reagents. 相似文献
74.
75.
Nobutaka Takahashi Noboru Murofushi Saburo Tamura Nobuhide Wasada Hiroko Hoshino Toshikazu Tsuchiya Shin-Ichi Sasaki Tetsumi Aoyama Eiji Watanabe 《Journal of mass spectrometry : JMS》1969,2(7):711-722
Based on the element maps of twenty-two gibberellin methyl esters fragmentations are discussed, which are characteristic of the common structural features as well as structural modification in gibberellin homologues. 相似文献
76.
Atsuo Fukuda Hans J. Paus Akira Matsushima 《Zeitschrift für Physik B Condensed Matter》1976,25(3):211-218
Magnetic circular dichroism (MCD) of theA- andB-absorption band region has been obtained at 4.2 K and 50 kG in KI:Ga+, KI:In+, and KI:Sn2+. The MCD spectra indicate the complex nature of these bands more clearly than the absorption spectra themselves do. TheA-band MCD consists in all cases of a positive and a negative part reflecting the structure of the absorption band. TheB-band MCD shows three peaks, two positive peaks at 4.34 and 4.415 eV (4.09 and 4.175 eV) and a negative peak at 4.38 eV (4.125 eV) in KI:Ga+ (KI:In+). TheB-band in KI:Sn2+ consists of a shoulder (b
0) at 3.76 eV and a main band which has at least 5 sub-peaks (b
1~b
5) at 3.821, 3.841, 3.861, 3.880, and 3.895 eV; each of the subpeaks (b
1~b
5) gives a derivative-like MCD.The MCD shape functionf() for the transitiona
1g
2
a
1g
t
1u
has been obtained for one set of parameter values by using the classical Franck-Condon approximation and the Monte Carlo integration method. The result can explain the observed salient features of theB- as well asA-band MCD's, indicating the validity of the Franck-Condon approximation and the interaction mode coordinates. 相似文献
77.
Toshiyuki Moriuchi Toshikazu Hirao 《Journal of inclusion phenomena and macrocyclic chemistry》2012,74(1-4):23-40
This review describes an outline of dipeptide-induced chirality organization by using molecular scaffolds. A variety of ferrocene-dipeptide conjugates as bioorganometallics are designed to induce chirality-organized structures of peptides. The ferrocene serves as a reliable organometallic scaffold with a central reverse-turn unit for the construction of protein secondary structures via intramolecular hydrogen bondings, wherein the attached dipeptide strands are constrained within the appropriate dimensions. Another interesting feature of ferrocene-dipeptide conjugates is their strong tendency to self-assemble through contribution of available hydrogen bonding sites for helical architectures in solid states. Symmetrical introduction of two dipeptide chains into a urea molecular scaffold is performed to induce the formation of the chiral hydrogen-bonded duplex, wherein each hydrogen-bonded duplex is connected by continuous intermolecular hydrogen bonds to form a double helix-like arrangement. 相似文献
78.
Efficient Synthesis of Cyclic Block Copolymers by Rotaxane Protocol by Linear/Cyclic Topology Transformation
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Stephanie Valentina Dr. Takahiro Ogawa Dr. Kazuko Nakazono Dr. Daisuke Aoki Prof. Dr. Toshikazu Takata 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(26):8759-8762
High‐yielding synthesis of cyclic block copolymer (CBC) using the rotaxane protocol by linear‐cyclic polymer topology transformation was first demonstrated. Initial complexation of OH‐terminated sec‐ammonium salt and a crown ether was followed by the successive living ring‐opening polymerizations of two lactones to a linear block copolymer having a rotaxane structure by the final capping of the propagation end. CBC was obtained in a high yield by an exploitation of the mechanical linkage through the translational movement of the rotaxane component to transform polymer structure from linear to cyclic. Furthermore, the change of the polymer topology was translated into a macroscopic change in crystallinity of the block copolymer. 相似文献
79.
In this paper, we establish new sufficient conditions for the infected equilibrium of a nonresident computer virus model to be globally asymptotically stable. Our results extend two kind of known results in recent literature. 相似文献
80.
Surasak Seesukphronrarak Shinichi Kawasaki Shigeki Kuwata Toshikazu Takata 《Journal of polymer science. Part A, Polymer chemistry》2019,57(24):2602-2605
Two novel 9,9‐difunctionalized fluorene‐type monomers, 9,9‐bis(4‐hydroxyphenyl‐ and 4‐aminophenyl)‐2,3:6,7‐dibenzofluorenes, are synthesized by the reaction of dibenzenzofluorenone with phenol and aniline. These monomers are used for the preparation of polyester and polyimide as the typical polymers to evaluate the property change such as thermal stability caused by the benzene rings fused to the fluorene skeleton with keeping good solubility, in comparison with the polymers derived from simple fluorenone. In fact, these two new polymers have the fairly enhanced thermal stability and refractive index value along with satisfactory solubility in organic solvents, enough to emphasize the fusion effect. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019 , 57, 2602–2605 相似文献