Herein, we use in-protein quantum mechanical/molecular mechanical (QM/MM) calculations to elucidate the mechanism of dioxygen activation, oxygen atom exchange and substrate epoxidation processes by AsqJ, an Fe/α-ketoglutarate-dependent dioxygenase (α-KGD) using a 2-His-1-Asp facial triad. Our results demonstrated that the whole reaction proceeds through a quintet surface. The dioxygen activation by AsqJ leads to a quintet penta-coordinated Fe-oxo species, which has a square pyramidal geometry with the oxo group trans to His134. This penta-coordinated Fe-oxo species is not the reactive one in the substrate epoxidation reaction since its oxo group is pointing away from the target C[double bond, length as m-dash]C bond. Instead, it can undergo the oxo group isomerization followed by water binding or the water binding followed by oxygen atom exchange to form the reactive hexa-coordinated Fe-oxo species with the oxo group trans to His211. The calculated parameters of Mössbauer spectra for this hexa-coordinated Fe-oxo intermediate are in excellent agreement with the experimental values, suggesting that it is most likely the experimentally trapped species. The calculated energetics indicated that the rate-limiting step is the substrate C[double bond, length as m-dash]C bond activation. This work improves our understanding of the dioxygen activation by α-KGD and provides important structural information about the reactive Fe-oxo species.

Urban road traffic network is becoming increasingly complex. The increasing travel demand has exceeded facility supply of transportation system. Thus, a scientific way of transportation can solve the problem of traffic congestion. If some central intersections are congested, the road network could easily lose its travel efficiency and further lead to cascading failure. In this regard, from the viewpoint of complex networks, this paper provides a cascading failure mitigation strategy for the urban road traffic network. A load redistribution strategy is represented which can redistribute congestion load reasonably. Random and intentional failures are simulated with MATLAB on Barabási and Albert (BA) scale-free network. The indices related to complex network of different methods are compared on BA network and part of the real road network in Baoding City. The load redistribution strategy in this paper is implemented combined with user equilibrium assignment, then the travel time related to urban road network is compared with another method on the Sioux Falls network. The simulation results suggest that when the capacity parameter reaches the threshold, further increase has little effect on the mitigation time. Comparisons of other mitigation approaches verify the effectiveness of our approach in lessening cascading failure caused by traffic congestion. The increase in total network travel time and additional delay by reason of load redistribution is acceptable.

Many real-world networks have scale-free characteristics and can be abstracted into scalefree networks. Aiming at the problem that scale-free networks have low fault tolerance in the face of malicious attacks, we focus on the selective forwarding attack behavior that exists widely in the networks, and build a selective forwarding attack model based on node importance. Moreover, according to the neighbor node's malicious and non-malicious behavior, a load redistribution strategy for failed node is proposed. Then, the network's damage degree is given to evaluate the comprehensive impact of cascading failure phenomenon on network connectivity and information integrity under selective forwarding attack. Finally, a cascading failure model of scale-free networks considering selective forwarding attack behavior is obtained. Based on this model, the propagation condition without triggering network cascading failure, the selective forwarding attack intensity threshold and the load loss ratio are obtained. By simulation on the classical BA scale-free network model, the results show that multiple nodes' random failure occurs in scalefree networks, selective forwarding attack behavior is helpful to improve the connectivity of the network. Besides, the network exists selective forwarding attack intensity threshold, when attack intensity is greater than the intensity threshold, the malicious nodes will not fail because of the failure of the neighbor nodes. But, selective forwarding attack behavior can destroy the information integrity, and there is a negative correlation between the attack intensity and the information integrity. These results have certain guiding significance for cascade failure analysis and prevention method research and design in real life. INDEX TERMS Scale-free network, cascading failure, selective forwarding attack, attack intensity threshold, information integrity This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.

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