Microenvironment-Sensitive Fluorescent Ligand Binds Ascaris Telomere Antiparallel G-Quadruplex DNA with Blue-Shift and Enhanced Emission

The development of small molecules that can selectively target G-quadruplex (G4) DNAs has drawn considerable attention due to their unique physiological and pathological functions. However, only a few molecules have been found to selectively bind a particular G4 DNA structure. We have developed a fluorescence ligand Q1 , a molecular scaffold with a carbazole–pyridine core bridged by a phenylboronic acid side chain, that acts as a selective ascaris telomere antiparallel G4 DNA ASC20 ligand with about 18 nm blue-shifted and enhanced fluorescence intensity. Photophysical properties revealed that Q1 was sensitive to the microenvironment and gave the best selectivity to ASC20 with an equilibrium binding constant K_a=6.04×10⁵ M⁻¹. Time-resolved fluorescence studies also demonstrated that Q1 showed a longer fluorescence lifetime in the presence of ASC20. The binding characteristics of Q1 with ASC20 were shown in detail in a fluorescent intercalator displacement (FID) assay, a 2-Ap titration experiment and by molecular docking. Ligand Q1 could adopt an appropriate pose at terminal G-quartets of ASC20 through multiple interactions including π–π stacking between aromatic rings; this led to strong fluorescence enhancement. In addition, a co-staining image showed that Q1 is mainly distributed in the cytoplasm. Accordingly, this work provides insights for the development of ligands that selectively targeting a specific G4 DNA structure.     

Exergy analysis and optimisation of waste heat recovery systems for cement plants

In the last decades, heat recovery systems have received much attention due to the increase in fuel cost and the increase in environmental issues. In this study, different heat recovery systems for a cement plant are compared in terms of electricity generation and exergy analysis. The heat sources are available in high temperature (HT) and low temperature (LT). For the HT section a dual pressure Rankine cycle, a simple dual pressure Organic Rankine Cycle (ORC) and a regenerative dual pressure ORC are compared. Also, for the LT section, a simple ORC is compared with transcritical carbon dioxide cycle. To find the best system, an optimisation algorithm is applied to all proposed cycles. The results show that for the HT section, regenerative ORC has the highest exergy efficiency and has the capability of producing nearly 7?MW electricity for a cement factory with the capacity of 3400 ton per day. The main reason for this is introducing the regenerative heat exchanger to the cycle. For the LT section, ORC showed a better performance than the CO₂ cycle. It is worth mentioning that the generated power in this section is far lower than that of the HT section and is equal to nearly 300?kW.     

基于混合蚁群算法的异质车队低碳VRP研究

针对货运车辆在配送调度过程中产生大量碳排放的问题，建立模型将多种影响碳排放量的因素协同优化。模型中考虑了不同载重量的异质车队，两个节点之间有多条道路的柔性路径，以及车辆重量随卸货而减少的动态负载等因素，以碳排放量、行驶时间和行驶路程为优化目标，并加入了节点需求时间窗、根据速度变化划分路段、交接和卸货时间的约束。提出了一种混合蚁群算法，利用蚁群算法信息素强度更新方式保持群体记忆性，利用粒子群算法的快速收敛特性增加计算效率。通过随机数值算例的仿真优化与对比分析，验证了算法和模型的有效性。     

Hybrid self-inertia weight adaptive particle swarm optimisation with local search using C4.5 decision tree classifier for feature selection problems

ABSTRACT

Feature selection is an important task to improve the classifier’s accuracy and to decrease the problem size. A number of methodologies have been presented for feature selection problems using metaheuristic algorithms. In this paper, an improved self-adaptive inertia weight particle swarm optimisation with local search and combined with C4.5 classifiers for feature selection algorithm is proposed. In this proposed algorithm, the gradient base local search with its capacity of helping to explore the feature space and an improved self-adaptive inertia weight particle swarm optimisation with its ability to converge a best global solution in the search space. Experimental results have verified that the SIW-APSO-LS performed well compared with other state of art feature selection techniques on a suit of 16 standard data sets.     

Genetic algorithm to simultaneously optimise stope sequencing and equipment dispatching in underground short-term mine planning under time uncertainty

ABSTRACT

The main issue in short-term planning optimisation for underground mining is organising the mining process with limited resources in the form of equipment and materials to satisfy production targets and stable feed grade requirements. In this paper, an integrated optimisation model is proposed based on an individual generation algorithm and an improved Genetic Algorithm to simultaneously optimise stope extraction sequencing and timing, extracted ore grade and equipment dispatching. The model objectives are to shorten the time gap between the stope mining processes and the overall working time. When the uncertainty of equipment working time is taken into account in a short-term scheduling model, the Monte Carlo simulation is applied to evaluate the risk of not meeting the production target. A modification strategy is defined to evaluate equipment failure. Consequently, any available equipment is automatically reassigned to the mining site to replace the broken-down equipment. A case study is used to validate the model in the Sanshandao gold mine of China to formulate an optimal monthly schedule. Compared with the conventional approach, the new model could reduce the variance of ore tonnage and feed grade and improve the equipment allocation efficiency. Discussions are presented to address the uncertainty.     

Robust optimisation of sustainable food grain transportation with uncertain supply and intentional disruptions

The proliferating need for sustainability intervention in food grain transportation planning is anchoring the attention of researchers in the interests of stakeholders and environment at large. Uncertainty associated with food grain supply further intensifies the problem steering the need for designing robust, cost-efficient and sustainable models. In line with this, this paper aims to develop a robust and sustainable intermodal transportation model to facilitate single type of food grain commodity shipments while considering procurement uncertainty, greenhouse gas emissions, and intentional hub disruption. The problem is designed as a mixed integer non-linear robust optimisation model on a hub and spoke network for evaluating near optimal shipment quantity, route selection and hub location decisions. The robust optimisation approach considers minimisation of total relative regret associated with total cost subject to several real-time constraints. A version of Particle Swarm Optimisation with Differential Evolution is proposed to tackle the resulting NP-hard problem. The model is tested with two other state-of the art meta-heuristics for small, medium, and large datasets subject to different procurement scenarios inspired from real time food grain operations in Indian context. Finally, the solution is evaluated with respect to total cost, model and solution robustness for all instances.     

基于改进蚁群算法的三维路径规划

针对移动机器人在海水环境中的三维路径规划问题容易陷入局部最优和收敛慢等瑕疵，根据三维环境全局信息来改进蚁群算法以提高实时性和收敛速度。改进蚁群算法的启发函数，采用局部信息和全局信息结合动态地改进信息素更新方式，以及根据三维空间中路径的平坦程度和光滑度二阶微分分别增加了一阶微分和二阶微分来再次修改信息素更新规则。仿真对比实验结果显示改进后的蚁群算法克服了收敛速度慢、容易陷入局部最优的缺点。     

Improved artificial bee colony algorithm based on escaped foraging strategy

This paper presents an improved artificial bee colony algorithm. Under the framework of the basic artificial bee colony algorithm, this paper redefines the artificial bee colony and introduces search strategies for group escape and foraging based on Levy flight. The proposed algorithm is named artificial bee colony algorithm based on escaped foraging strategy (EFSABC).There are different strategies for scout bees, onlookers, and free bees searching for honey sources in the EFSABC: all working bees relinquish old honey sources due to disturbance, and select different routines to seek new honey sources. Sixteen typical high-dimensional standard functions are used to verify the effectiveness of the proposed algorithm. The EFSABC algorithm outperforms the traditional artificial bee colony algorithm in all aspects.     

Ab initio calculations of the NO2 fission for CL-20 conformers

NO₂ fission is regarded to be the most important initial decomposition process of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). In this study, four CL-20 conformers based on the ε-CL-20 were obtained after the optimization at m062x/cc-pvtz level, and the bond length, bond order and bond dissociation energy of the N-N bonds were examined to investigate the stability of these bonds. In addition, the rate constants and activation energy of the NO₂ fission were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that N-N bonds in the case of pseudo-equatorial and axial of nitro groups are the most stable and the least stable, respectively, by evaluating the bond length, bond order and minimum energy path (MEP). The NO₂ fission rate constants are affected by not only the stability of N-N bonds but also the repulsion forces from the other nitro groups, and the fission process for pseudo-equatorial positioning of nitro groups is easier to be accelerated due to the increase of the repulsion forces. The decomposition of CL-20 conformer may mainly originate from the fission of the pseudo-equatorial positioning of nitro groups, especially for CL-20 III conformer because of the significant low activation energy.