Quantitative Structure-retention Relationship Study of Polychlorinated Dibenzothiophenes by Molecular Electronegativity Distance Vector(MEDV)

Polychlorinated dibenzothiophenes（PCDTs） are classified as persistent organic pollutants in the environment,so the analysis of PCDTs by their gas chromatographic behaviors is of great significance.Quantitative structure-retention relationship（QSRR） analysis is a useful technique capable of relating chromatographic retention time to the molecular structure.In this paper,a QSRR study of 37 PCDTs was carried out by using molecular electronegativity distance vector（MEDV） descriptors and multiple linear regression（MLR） and partial least-squares regression（PLS） methods.The correlation coefficient R of established MLR,PLS models,leave-one-out（LOO） cross-validation（CV）,Q2ext were 0.9951,0.9942,0.9839（MLR） and 0.9925,0.9915,0.9833（PLS）,respectively.Results showed that the model exhibited excellent estimate capability for internal sample set and good predictive capability for external sample set.By using MEDV descriptors,the QSRR model can provide a simple and rapid way to predict the gas-chromatographic retention indices of polychlorinated dibenzothiophenes in conditions of lacking standard samples or poor experimental conditions.

Trust-based Intelligent Scheme for Mitigating Black Hole Attacks in IoT

Internet of Things(IoT)networks are characterized by a multitude of wireless,interconnected devices that can dynamically join or exit the network without centralized administration or fixed infrastructure for routing.While multipath routing in IoT networks can improve data transmission reliability and load balancing by establishing multiple paths between source and destination nodes,these networks are susceptible to security threats due to their wireless nature.Traditional security solutions developed for conventional networks are often ill-suited to the unique challenges posed by IoT environments.In response to these challenges,this paper proposes the integration of the Ad hoc On-demand Multipath Distance Vector(AOMDV)routing protocol with a trust model to enhance network performance.Key findings from this research demonstrate the successful fusion of AOMDV with a trust model,resulting in tangible improvements in network performance.The assessment of trustworthiness bolsters both security and routing capabilities in IoT networks.The trust model plays a crucial role in mitigating black hole attacks in IoT networks by evaluating the trustworthiness of nodes and helping in the identification and avoidance of malicious nodes that may act as black holes.Simulation results validate the efficacy of the proposed trust-based routing mechanism in achieving its objectives.Trust plays a pivotal role in decision-making and in the creation of secure distribution systems.By assessing the trustworthiness of nodes,both network security and routing efficiency can be enhanced.The effectiveness of the proposed trust-based routing mechanism is scrutinized through simulations,offering insights into its potential advantages in terms of improved network security and routing performance in the context of the IoT.

Localization of quantum walks on finite graphs

We analyze the localization of quantum walks on a one-dimensional finite graph using vector-distance. We first vectorize the probability distribution of a quantum walker in each node. Then we compute out the probability distribution vectors of quantum walks in infinite and finite graphs in the presence of static disorder respectively, and get the distance between these two vectors. We find that when the steps taken are small and the boundary condition is tight, the localization between the infinite and finite cases is greatly different. However, the difference is negligible when the steps taken are large or the boundary condition is loose. It means quantum walks on a one-dimensional finite graph may also suffer from localization in the presence of static disorder. Our approach and results can be generalized to analyze the localization of quantum walks in higher-dimensional cases.

Dynamic Cluster Head for Lifetime Efficiency in WSN

Saving energy and increasing network lifetime are significant challenges in wireless sensor networks （WSNs）. In this paper, we propose a mechanism to distribute the responsibility of cluster-heads among the wireless sensor nodes in the same cluster based on the ZigBee standard, which is the latest WSN standard. ZigBee supports ad hoc on-demand vector （AODV） and cluster-tree routing protocols in its routing layer. However, none of these protocols considers the energy level of the nodes in the network establishing process or in the data routing process. The cluster-tree routing protocol supports single or multi-cluster networks. However, each single cluster in the multi-cluster network has only one node acting as a cluster head. These cluster-heads are fixed in each cluster during the network lifetime. Consequently, using these cluster-heads will cause them to die quickly, and the entire linked nodes to these cluster-heads will be disconnected from the main network. Therefore, the proposed technique to distribute the role of the cluster head among the wireless sensor nodes in the same cluster is vital to increase the lifetime of the network. Our proposed technique is better in terms of performance than the original structure of these protocols. It has increased the lifetime of the wireless sensor nodes, and increased the lifetime of the WSN by around 50% of the original network lifetime.

QSAR Studies on the Inhibitory Activityof Levofloxacin-thiadiazole HDACi Conjugates to Histone Deacetylases

A molecular electronegativity distance vector(M)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activities(pH,i=1,2,6)of LHCc against histone deacetylases(HDACs,such as HDAC1,HDAC2 and HDAC6).The quantitative structure-activity relationships(QSAR)were established by using leaps-and-bounds regression analysis for the inhibitory activities(pH)of 19 above compounds to HDAC1,HDAC2 and HDAC6 along with M.The correlation coefficients(R~2)and the leave-one-out(LOO)cross validation Rfor the pH,pHand pHmodels were 0.976 and 0.949;0.985 and 0.977;0.976 and 0.932,respectively.The QSAR models had favorable correlations,as well as robustness and good prediction capability by R~2,F,R~2,A,Fand Vtests.Validated by using 3876 training sets,the models have good external prediction ability.The results indicate that the molecular structural units:–CH–(g=1,2),–NH,–OH,=O,–O–and–S–are the main factors which can affect the inhibitory activity of pH,pHas well as pHbioactivities of these compounds directly.Accordingly,the main interactions between HDACs inhibitor and HDACs are hydrophobic interaction,hydrogen bond,and coordination with Znto form compounds,which is consistent with the results in reports.

Modeling Delay and Packet Drop in Networked Control Systems Using Network Simulator NS2

Wireless Networked Control Systems (WNCS) are used to implement a control mechanism over a wireless network that is capable of carrying real-time traffic. This field has drawn enormous attention from current researchers because of its flexibility and robustness. However, designing efficient WNCS over Mobile Ad Hoc Networks (MANET) is still a challenging topic because of its less-predictable aspects, such as inconsistent delay, packet drop probability, and dynamic topology. This paper presents design guidelines for WNCS over MANET using the Network Simulator version 2, NS2 software. It investigates the impact of packet delay and packet drop under the AODV and DSR routing protocols. The simulation results have been compared to MATLAB results for validation. Keywords Adhoc On-Demand Distance Vector (AODV) routing - Dynamic Source routing (DSR) - Mobile Adhoc Networks (MANET) - Wireless Networked Control Systems (WNCS) Mohammad Shahidul Hasan received his BSc and first MSc in Computer Science from the University of Dhaka, Bangladesh. He obtained his 2nd MSc in Computer & Network Engineering from Sheffield Hallam University, Sheffield, UK. Currently he is pursuing his PhD under the Faculty of Computing, Engineering and Technology, Staffordshire University, Stafford, UK in Networked Control Systems over MANET.Chris Harding received his BSc in Computing Science and Masters by Research from Staffordshire University, UK. Currently he is pursuing his PhD in Wireless Networked Control Systems, specifically looking at NCS over MANETs, with research interests in this area concentrating on the network routing and effect of routing protocols on the NCS system.Hongnian Yu is Professor of Computer Science at Staffordshire University. He was a lecturer in Control and Systems Engineering at Yanshan University, China in 1985–1990, did his PhD in Robotics at King’s College London (1990–1994), was a research fellow in Manufacturing Systems at Sussex University (1994–1996), a lecturer in Artificial Intelligence at Liver-pool John Moore’s University (1996–1999), a lecturer in Control and Systems Engineering at the University of Exeter (1999–2002), and a Senior Lecturer in Computing at the University of Bradford (2002–2004). He now leads the Mobile Computing and Distributed Systems Research Group at Staffordshire University. He was a founding member of the Modeling Optimisation Scheduling and Intelligent Control research group at the University of Bradford. He has extensive research experience in neural networks, mobile computing, modeling, control of robot manipulators, and modeling, scheduling, planning, and simulations of large discrete event dynamic systems with applications to manufacturing systems, supply chains, transportation networks, and computer networks. He has published over 100 research papers focusing on the following: neural networks, computer networks, adaptive and robust control of robot manipulators, analysis and control of hybrid machines, control of timed delay systems, predictive control, manufacturing system modeling and scheduling, planning, and supply chains. He has held several research grants from EPSRC, the Royal Society, and the EU, as well as from industry. He was awarded the F.C. William Premium for his paper on adaptive and robust control of robot manipulators by the IEE Council in 1997. Professor Yu is an EPSRC college member, a member of IEEE, and a committee member of several conferences and journal editorial boards.Alison Griffiths has been a Senior Lecturer in Telecommunications at Staffordshire University since 2003. She was a lecturer in Computing at Staffordshire University in 2002–2003. She was a Research Associate on an EPSRC funded project whilst doing her PhD on the convergence of Mobile Computing and Telecommunications at Staffordshire University (1999–2003). The investigation consisted of the communication of different types of media (voice, video conferencing, web browsing, and downloading) over a common network, using a mobile device. Problems considered were the complications that occurred when a user moves, and consequently changes their end-point in the network during communication, with respect to the type of service the user is provided with (delays and losses). She obtained both her MEng and 1st Class BEng (Hons) from Staffordshire University in 1999 and 1998 respectively. She is now part of the Mobile Computing and Distributed Systems Research Group at Staffordshire University. She has published 8 research papers focusing on quality of service and access between cellular and IP packet switched networks. Future directions include mobile agents and control of mobile wireless ad-hoc networks. Her current research interests have extended to Wireless Networked Control Systems, specifically looking at NCS over MANETs, with research interests in this area concentrating on the network routing and effect of routing protocols on the NCS system.

Balancing the Power Consumption Speed in Flat and Hierarchical WSN

A combination of a cluster tree routing protocol and an Ad hoc on demand vector (AODV) routing protocol is used in the latest ZigBee standard wireless sensor networks (WSNs) technology.However,the AODV routing protocol has no means by which to take into consideration the power consumption of the nodes during the routing process.Therefore,a new approach is proposed in this paper to balance the power consumption speed and to distribute the responsibilities of routing among flat wireless sensor nodes and the three levels of hierarchical wireless sensor nodes.These three levels are based on the three types of devices,which are used in the ZigBee standard:the coordinator,the routers,and the end devices.In this paper,we have compared the original AODV routing protocol with our extension approach for the distribution of power consumption.Based on the simulation results,our new approach has achieved better performance in terms of increasing the lifetime of the flat wireless sensor network,the personal area network (PAN) coordinator,the routers,and the whole network of the hierarchical wireless sensor network.Additionally,it has better performance in terms of distributing the power consumption among the key nodes of the wireless sensor network.

Packet Drop Battling Mechanism for Energy Aware Detection in Wireless Networks

Network security and energy consumption are deemed to be two important components of wireless and mobile ad hoc networks(WMANets).There are various routing attacks which harm Ad Hoc networks.This is because of the unsecure wireless communication,resource constrained capabilities and dynamic topology.In order to cope with these issues,Ad Hoc On-Demand Distance Vector(AODV)routing protocol can be used to remain the normal networks functionality and to adjust data transmission by defending the networks against black hole attacks.The proposed system,in this work,identifies the optimal route from sender to collector,prioritizing the number of jumps,the battery life,and security,which are fundamental prerequisites.Researches have proposed various plans for detecting the shortest route,as well as ensuring energy conversions and defense against threats and attacks.In this regard,the packet drop attack is one of the most destructive attack against WMANet communication and hence merits special attention.This type of attack may allow the attacker to take control of the attacked hubs,which may lost packets or transmitted information via a wrong route during the packets journey from a source hub to a target one.Hence,a new routing protocol method has been proposed in this study.It applies the concept of energy saving systems to conserve energy that is not required by the system.The proposed method for energy aware detection and prevention of packet drop attacks in mobile ad hoc networks is termed the Ad Hoc On-Demand and Distance Vector–Packet Drop Battling Mechanism(AODV–PDBM).

Improved AODV Routing Protocol Based on Link Stability and Channel Switching

Ad hoc on-demand distance vector( AODV) routing is one of the typical reactive routing protocols of vehicular ad hoc networks( VANET). Considering link stability and channel switching can greatly improve the QoS of protocols,in this paper,we propose a novel routing protocol: optimized cross-layer AODV( CL_ AODV) designed for VANET. It utilizes the frame transmission efficiency( FTE),path bandwidth in media access control( MAC) layer and signal-to-noise ratio( SNIR) in physical( PHY) layer to improve the link stability. In other words,it can increase packet delivery ratio effectively. In addition,end-to-end delay will be decreased based on the channel switching. According to the simulation,it is shown that the packet delivery ratio of CL_AODV is almost up to 99% and the highest compared to AODV and muti-constrained QoS AODV( MQ_ AODV). The delay of CL_AODV is almost half of MQ_ AODV's and 1 /3 of AODV's.Meanwhile,CL_AODV has the highest routing overhead or energy consuming. Because of the feature of VANET,the disadvantage can be ignored.

Predicting the Relative Retention Time (RRT) of Polybrominated Diphenyl Ethers (PBDEs)

Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the relative retention time （RRT） of polybrominated diphenyl ethers （PBDEs） were predicted. A four-variable regression model （M30） with the correlation coefficient of 0.9816 and the root mean square errors of 0.061 was developed using a training set including 30 PBDEs. The correlation coefficient of 0.9841 and the root mean square errors of 0.054 between the values of RRT predicted by M30 and the RRT observed for 16 external PBDEs show a good predictive potential of M30. The descriptors included in the M30 represent four interactions between four pairs of atom types, i.e., atom -C= and -C=, -C= and 〉C=, 〉C= and 〉C=, -C= and -Br.

QSPR of n-Octanol/water Partition Coefficient (lgK_(ow)) for Alkyl(1-phenylsulfonyl) Cycloalkane-carboxylates

Quantum chemistry parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxy-lates were computed at the 6-31G＊ level in fully optimal manner using B3LYP method of density functional theory （DFT）. With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient （lgKow） were developed using the structural and thermodynamic parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient （R^2） was 0.9452 and the cross-validation squared correlation coefficient （Rcv^2） 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor （VIF） and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.

On QSAR Study of Stereoselectivity for Wittig Reaction

Molecular structures of reactants were characterized by molecular electronegativity distance vector （VHMED） considering hydrogen association. A reasonable molecular modeling equation with 4-parameters was achieved for quantitative structure-property/activity relationship （QSPR/QSAR） by stepwise multiple regression （SMR） that the variable was introduced item by item in significant level order. A high correlation coefficient （R = 0.980） demonstrates that the model is able to well express a quantitative relation between stereoselectivity and the reactant structures as quantitative structure-reactivity/stereoselectivity relationship （QSRR/QSSR）. The multiple correlation coefficient （Rcv= 0.964） was tested through cross-validation with the leave-one-out （LOO） procedure. The above results show that the model possesses high estimation stability and good prediction ability between the amount of both cis and trans isomers in products and reactants.

Study on the Quantitative Relationship between the Structure and Toxicity of Organophosphorus Pesticide

The molecular electronegativity distance vector（MEDV） was applied to characterize the molecular structures of 30 organophosphorous compounds. Optimum MEDV descriptors were selected by using the variable selection and modeling method based on the prediction（VSMP） technique. The quantitative structure-toxicity relationship（QSTR） model was built for acute toxicity（96h pLC50） of organophosphorous compounds to steelhead. The developed QSTR model with strictly internal and external validations presents relatively high correlation coefficient（R2） of 0.9518, leave-one-out（LOO） cross-validated correlation coefficient（Q2LOO） of 0.9355, and leave-many-out（LMO） cross-validated correlation coefficient（Q2LMO） of 0.9290. The robustness of the model was confirmed by the y-randomization test（R2yrand = 0.0772 and Q2 yrand = –0.5313） and bootstrapping（R2bstr = 0.9502 and Q2 bstr = 0.9177） method. The result of external validation, Q2F1 = 0.9336, Q2F2 = 0.9336, Q2F3 = 0.9447, r2 m = 0.8120, and CCC = 0.9602, shows that the QSTR model has a high predictive ability.

Prediction of the Aqueous Solubilities of Polychlorinated Biphenyls

Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the aqueous solubilities of polychlorinated biphenyls (PCBs) were predicted. A three-variable regression equation with correlation coefficient of 0.9739 and the root mean square errors of 0.26 was developed. The descriptors included in the equation represent three interactions between three pairs of atomic types, i.e., atom -C= and >C=, -C= and -Cl, and -Cl and -Cl. It has been proved that the aqueous solubilities of 137 PCB congeners can be accurately predicted as long as there are more than 65 calibration compounds.

MEDV-13 for QSRR of 62 Polychlorinated Naphthalenes

A molecular electronegativity distance vector based on 13 atomic types (MEDV-13) is used to describe the structures of 62 polychlorinated naphthalene (PCN) congeners and related to the gas chromatographic relative retention indices (RIs) of PCNs. Using multiple linear regression, a 4-variable quantitative structure-retention relationship (QSRR) with the correlation coefficient of estimations (r) being 0.9912 and the root mean square error of estimations (RMSEE) being 31.4 and the correlation coefficient of predictions (q) and the root mean square error of predictions (RMSEP) in the leave-one-out procedure are 0.9898 and 33.76, respectively.

Location Prediction for Improved Human Safety at Complex Environments

In underground operation,primary consideration is safety.In recent decades,for minimizing accident and for preventing major economic losses and casualties,wireless sensors are used by various large mineral countries through early warning.The Improved DV-Hop Localization Algorithm(IDVHLA)is used in existing works for doing this.However,accurate anchor node detection is impossible in existing works with the malicious nodes presence,where there won’t be any accurate sharing of anchor node’s location information.In case of emergency situation,faster communication is a highly complex one.A technique calledModified Distance Vector Hop based Multipath Routing Protocol(MDVHMRP)is introduced in this proposed research work for resolving this.In this work,to detect anchor node position,a Modified Distance Vector Hop technique is introduced.This research work considers time taken and session time for computing neighbour node’s presence in addition to hop count values.Malicious nodes presence can be avoided by considering session time in neighbour node presence detection.The alert message are send by people in emergency crisis to sever in initial condition.Then Dynamic Source Routing(DSR)routing protocol is used for doing immediate route path selection.In case of route path failure,for ensuring uninterrupted communication and faster communication,this work introduces amulti path routing.Themodified distance vector hop technique is used for predicting anchor node location information and predicted information will be transmitted.In NS2 simulation environment,overall evaluation of this research work is carried out.When compared with available techniques,localization accuracy is enhanced by proposed technique as proven in experimental results.

Adaptive load balancing scheme in ad hoc networks

An adaptive load balancing scheme is proposed to balance the load in ad hoc networks. The new scheme can be applied in most on-demand routing protocols resulting in significant performance improvement. The proposed scheme is applied to the ad hoc on-demand distance vector （AODV） routing protocol. Simulation results show that the network load is balanced on the whole, and performance in packet loss rate, routing overhead and average end-to-end delay is also improved.

An atomic electronegative distance vector and carbon-13 nuclear magnetic resonance chemical shifts of alcohols and alkanes

A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four five-parameter linear relationship equations of chemical shift for four types of carbon atom are created by using multiple linear regression. Correlation coefficients are R = 0.9887, 0.9972, 0.9918 and 0.9968 end roots of mean square error are RMS = 0.906, 0. 821, 1.091 and 1.091 of four types of carbons, i.e., type 1, 2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross-validation.

QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor

Selective inhibition of cyclooxygenase-2 (COX-2) might avoid the side effects of current available nonsteroidal antiinflammatory drugs while retaining their therapeutic efficacy. A novel variable selection and modeling method based on prediction is developed to construct the quantitative structure-activity relationships (QSAR) between the molecular electronegativity distance vector (MEDV) based on 13 atomic types and the biological activities of a set of selective cyclooxygenase-2 inhibitory molecules,3,4-diarylcycloxazolones (DAA) plus indomethacin,naproxen,and celecoxib. Using multiple linear regression,a 5-variable linear model is developed with the calibrated correlation coefficient of 0.9271 and root mean square error of 0.17 in modeling stage and the validated correlation coefficient of 0.9030 and root mean square error of 0.20 in leave-one-out validation step,respectively. To further test the predictive ability of the model,20 DAA compounds are picked up to construct a training set which is used to build a QSAR model and then the model is employed to predict the biological activities of the balance compounds. The predicted correlation coefficient and root mean square error are 0.9332 and 0.19, respectively.