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Schleifer KJ 《Journal of computer-aided molecular design》2000,14(5):467-475
This paper describes the generation of a pseudoreceptor model for ryanodine receptor (RyR) modulating ryanoids in rabbit skeletal muscle. For this purpose, the molecular modelling software PrGen was applied to correlate experimentally determined and calculated free energies of binding for a set of 15 ryanodine derivatives. The final model indicates a narrow cleft with hydrogen bond donor and acceptor capacities (represented by an Asn) as most crucial for binding the pyrrole carboxylate substituent at C3 of ryanodine. In addition, hydrophobic residues flank the aromatic pyrrole ring (Tyr, Phe, and Ile). Two of those residues (Tyr and Ile) interact with the 2-isopropyl moiety, which seems to contribute to binding. Opposite to the pyrrole locus, a second hydrophobic region (represented by a Leu) restricts ryanodine derivatives in their longitudinal axis and leads to the discrimination of equatorial and axial positioned methyl groups and of polar substituents at C9. Finally, a charged glutamate residue generates strong hydrogen bonding and electrostatic interactions with the hydroxyl groups at C10 and C15. For this binding-site model – composed of six amino acid residues – a correlation for the training set ligands of R = 0.99 (Q2 = 0.975) and a root mean square (rms) deviation of 0.568 kcal/mol for the prediction of the binding energies of four test set ligands was obtained. Based on this pseudoreceptor model the putative topology of the real binding site of ryanoids will be discussed. 相似文献
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Multi-agent controlled teleportation of multi-qubit quantum information via two-step protocol
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Utilizing both the general quantum teleportation and the two-step protocol, a new method is presented by which multi-qubit quantum information can be teleported in a much easier way from a sender Alice to a receiver Bob via the control of many agents in a network than by Yang et al's method. In this method, only all the agents collaborate with Bob can the unknown states in Alice's qubits be fully reconstructed in Bob's qubits. Comparisons between the method and Yang et al's method are made. Results show that, in this method, the preparation difficulty of initial states and the identification difficulty of entangled states are considerably reduced, new method is more feasible in technique, and Hadamard operations are not needed at all. 相似文献
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《中国物理 B》2021,30(7):70701-070701
In the real world, rule makers can only restrict, not completely control the behavior of the governed, while the governed can only choose their behavior patterns under these restrictions. In this paper, we design a new control protocol called free protocol to describe this situation. First, we calculate consensus probabilities based on the information of the interaction networks. Then, sufficient conditions are obtained for all agents converging to a same value with probability one. Finally, numerical simulation results are given to verify the above results. 相似文献
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Pradeep K. Jaiswal Vashundhra Sharma Jaroslav Prikhodko Irina V. Mashevskaya Sandeep Chaudhary 《Tetrahedron letters》2017,58(22):2077-2083
For the first time, an efficient, simple, synthetic green protocol for the one-pot synthesis of functionalized 2-oxo-benzo[1,4]oxazines 24–29 in water under ultrasound irradiation is presented. As compared to conventional methods, the present protocol avoids traditional chromatography and purification steps and furnished the target molecules in excellent yields (upto 98%) with no side products. The methodology was also demonstrated on gram scale synthesis. Moreover, functionalized 2-oxo-quinoxaline analogues 31–33, another class of bio-active heterocyclic scaffolds, were also prepared using this method. For the first time, this protocol was successfully applied in the synthesis of the anticancer indole alkaloid, Cephalandole A 35. 相似文献
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Rivelino M. Cavalcante Márcia V.F. de Andrade Rozane V. Marins Lincoln D.M. Oliveira 《Microchemical Journal》2010,96(2):337-343
An analytical protocol combining a headspace technique with gas chromatography and detection by photoionization detector and flame ionization detector (HS-GC-PID-FID) was developed. This procedure was used to measure volatile organic compounds (VOCs) in environmental aqueous matrices and was applied in determination of VOCs on the coast of Fortaleza, Brazil. At optimum operating conditions, analytical figures of merit such as linearity (R ranged from 0.9983 to 0.9993), repeatability (5.62 to 9.63% and 0.02 to 0.19% for the quantitative and qualitative analyses, respectively), detection limits (0.22 to 7.48 μg L−1) and sensibility were estimated. This protocol favors a fast sampling/sample preparation (in situ), minimizes the use of laboratory material, eliminates the matrix effect from environmental samples, and can be applied to river, estuarine and oceanic waters. The advantage of detectors in series is that a low sensitivity in detection in one is compensated by the other. Toluene was the most abundant VOC in the studied area, with an average concentration of 1.63 μg L−1. It was followed by o-xylene (1.15 μg L−1), trichloroethene (1.08 μg L−1), benzene (0.86 μg L−1), ethylbenzene (0.74 μg L−1), carbon tetrachloride (0.55 μg L−1), m/p-xylene (0.48 μg L−1) and tetrachloroethene (0.46 μg L−1), compounds which are very commonly detected in urban runoff from most cities. The results of the VOC distribution showed that port activity was not the main source of VOCs along the Fortaleza Coast, but that the contribution from urban runoff seemed more significant. 相似文献
28.
对基于新型非线性晶体BiB3O6(BIBO)的飞秒光参量变换过程的参量特性进行了研究. 计算了BIBO晶体三个光学主平面内的相位匹配条件和有效非线性系数,确定了克尔透镜锁模钛宝石激光器的基频光与倍频光抽运时最佳的光学主平面和相位匹配方式,并分析了三波的时间走离和空间走离,以及信号光的参量增益和带宽. 为利用基于BIBO晶体的飞秒光参量技术获得高能量、宽调谐、窄脉宽的光源提供理论依据和实验指导.
关键词:
3O6')" href="#">BiB3O6
光参量变换
共线相位匹配
光学主平面 相似文献
29.
We propose a new protocol for quantum anonymous voting having serious advantages over the existing protocols: it protects both the voters from a curious tallyman and all the participants from a dishonest voter in unconditional way. The central idea of the protocol is that the ballots are given back to the voters after the voting process, which gives a possibility for two voters to check the anonymity of the vote counting process by preparing a special entangled state of two ballots. Any attempt of cheating from the side of the tallyman results in destroying the entanglement, which can be detected by the voters. 相似文献
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