Computational structure‐based drug design: Predicting target flexibility

The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early phases of drug discovery. Medium and small companies with strong focus on computational chemistry are being created, some of them having introduced important leads in drug design pipelines. An important source for this success is the extraordinary development of faster and more efficient techniques for describing flexibility in three‐dimensional structural molecular modeling. At different levels, from docking techniques to atomistic molecular dynamics, conformational sampling between receptor and drug results in improved predictions, such as screening enrichment, discovery of transient cavities, etc. In this review article we perform an extensive analysis of these modeling techniques, dividing them into high and low throughput, and emphasizing in their application to drug design studies. We finalize the review with a section describing our Monte Carlo method, PELE, recently highlighted as an outstanding advance in an international blind competition and industrial benchmarks.We acknowledge the BSC-CRG-IRB Joint Research Program in Computational Biology. This work was supported by a grant from the Spanish Government CTQ2016-79138-R.J.I. acknowledges support from SVP-2014-068797, awarded by the Spanish Government.Peer ReviewedPostprint (author's final draft

An Efficient Transport Protocol for delivery of Multimedia An Efficient Transport Protocol for delivery of Multimedia Content in Wireless Grids

A grid computing system is designed for solving complicated scientific and commercial problems effectively,whereas mobile computing is a traditional distributed system having computing capability with mobility and adopting wireless communications. Media and Entertainment fields can take advantage from both paradigms by applying its usage in gaming applications and multimedia data management. Multimedia data has to be stored and retrieved in an efficient and effective manner to put it in use. In this paper, we proposed an application layer protocol for delivery of multimedia data in wireless girds i.e. multimedia grid protocol (MMGP). To make streaming efficient a new video compression algorithm called dWave is designed and embedded in the proposed protocol. This protocol will provide faster, reliable access and render an imperceptible QoS in delivering multimedia in wireless grid environment and tackles the challenging issues such as i) intermittent connectivity, ii) device heterogeneity, iii) weak security and iv) device mobility.Comment: 20 pages, 15 figures, Peer Reviewed Journa

Extension of MIH for FPMIPv6 (EMIH-FPMIPv6) to support optimized heterogeneous handover

Fast handover for Proxy Mobile IPv6 (FPMIPv6) can optimize the handover performance compared with PMIPv6 in terms of handover delay and packet loss. However, FPMIPv6 cannot handle heterogeneous handovers due to the lack of unified Layer 2 triggering mechanism. While Media Independent Handover (MIH) can provide heterogeneous handover support, and a lot of MIH-based integration solutions have been proposed. However, most of these solutions are based on the integration of MIH and PMIPv6, and require additional mechanisms such as L2 scanning, handover coordinator or neighbor discovery, which are out of the scope of MIH and difficult to be standardized. Furthermore, the direct integration of MIH and FPMIPv6 will cause redundant signaling cost due to the similar functions such as MIH handover commit procedure in MIH and inter-MAG (Mobility Access Gateway) tunnel setup in FPMIPv6. This paper provides a comprehensive survey on these solutions and compares each solution's functionality and characteristic, and then proposes an integration scheme based on Extension of MIH for FPMIPv6 (EMIH-FPMIPv6) to support optimized heterogeneous handover, which extends the existing MIH standard and reduces the redundant messages interaction caused by FPMIPv6 and MIH. This paper adopts the city section mobility model and heterogeneous networks model to analyze and compare the performance of EMIH-FPMIPv6 under different heterogeneous handover scenarios. The analytical results show that EMIH-FPMIPv6 is capable of reducing the handover delay and the signaling cost compared to the solution specified in MIH standard (noted as standard handover solution) and FPMIPv6. © 201

Enhanced link layer handover based on localization

Includes abstract.Includes bibliographical references (leaves 60-63).Wireless Technologies over the past years have become cheaper and more available to users. In the Infrastructure Mode of operation, when a mobile node moves from the coverage of one Access Point (AP) to the coverage of another AP, it is said to undergo handoffs. The mobile node has to complete a link layer handoffs together with other tasks associated with handoffs in order to effectively have a new wireless link with the new AP. The link layer handoffs currently specified and practiced in IEEE 802.11 is normally carried out in three time steps. These are; the Scanning Phase; the Authentication Phase and the Association Phase. During the three steps the mobile node is unable to send or receive data meaning that packets are lost or delayed causing real-time applications such as video streaming or VoIP, which can only tolerate an end-to-end delay of 50 ms during handoffs, to suffer. The Scanning phase can be done passively or actively. In passive scanning, the mobile node listens on every bandwidth channel for Beacon Frames from the APs. In active scanning, the mobile node sends Probe Requests frames on every channel expecting to receive Probe Responses from the APs operating on each channel. Localization is the process of a node ending its position in space. Localization methods include the Global Positioning Service (GPS), Cricket, Ultrasonic Location and many more. This study investigates how localization can be used to decrease the latency delay experienced at the link layer during wireless handoffs. In our method, a mobile node is given the ability to have knowledge of the APs through an AP-Table server. The mobile node then uses localization to and the closest APs to it and make faster, smarter handoffs. Our simulations are implemented using the NCTUns network simulator and emulator. The simulations comprise of a mobile node undergoing handoffs between APs in the same subnet and APs in different subnets. Added to that, the direction of the mobile node is monitored and used to further assist the handoffs process to alleviate the number of total handoffs. Our research shows the disadvantages and advantages of the proposed system as it integrates localization and direction into WLAN and mobile communication

Analysis of Handoff Latency in Advanced Wireless Networks

The association of different wireless communication technologies on the way to advanced wireless networks had better face with the developing systems resource utilization and user authentication. Mobility management is vital to omnipresent computing which can be established by location management and distinctive of the mobility management modules. In this work the new protocol is proposed which includes the integration of FHMIPv6 and MIH. The proposed protocol performance is analysed using NS2 simulation. It shows the reduction of handoff latency for video streaming. The cost is also being reduced by the handoff latency while transmitting the signal from one mobile user to another. Further the proposed protocol is compared with the previous protocols