Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape.

Molecular docking is a computational approach for predicting the most probable position of ligands in the binding sites of macromolecules and constitutes the cornerstone of structure-based computer-aided drug design. Here, we present a new algorithm called Attracting Cavities that allows molecular docking to be performed by simple energy minimizations only. The approach consists in transiently replacing the rough potential energy hypersurface of the protein by a smooth attracting potential driving the ligands into protein cavities. The actual protein energy landscape is reintroduced in a second step to refine the ligand position. The scoring function of Attracting Cavities is based on the CHARMM force field and the FACTS solvation model. The approach was tested on the 85 experimental ligand-protein structures included in the Astex diverse set and achieved a success rate of 80% in reproducing the experimental binding mode starting from a completely randomized ligand conformer. The algorithm thus compares favorably with current state-of-the-art docking programs

Web Service Based News Portal

Providing web services for smart phones is the currently recent booming topic, this happened because the smart phones are used in almost every area, where today’s user uses it for mobile banking, emailing, searching location and data. Smart phones are advanced in terms of processing power, memory, an embedded camera, sensors and same time parallel advancement in wireless network and software web technologies. This project will direct our work in the current generation platform technologies and standards such as Android OS and REST for News Portal. It is a complete news portal showing all the news around the nation in an interactive fashion at one place. It aims in bringing more simplicity for obtaining news about any issue round the nation. Every newspaper and news channel publishes the news on their website. So a person has to visit various websites if the user needs information about any current news in which ever language the user wants. So this portal aims to bring all the news of all different languages grouped together under one banner by provisioning web services. All sorts of news ranging from breaking news to cricket news are covered over here. Information regarding daily horoscope as well as latest stock prices are also obtained in this single portal. Mobile devices (Smart phones, PDA, Tablets), Mobile web services and wireless communications, by the year 2020 will be expected to play a central role in all aspects of our lives. The Mobile web service provisioning is substantially expanding on the concept of ‘Anywhere, Anytime and on Any Device’ to a new paradigm ubiquitous mobile computing. It is used to improve access to meaningful, quickly and required information and content through mobile web services. Many of the problems of mobile web services can be solved by targeting the distributed nature and isolated deployment of mobile applications. One of the most promising way to create viable web services for mobile devices is to add extra intelligence to the web services, both on the web service provider and the web service consumer

Improving the Flexibility of the Deficit Table Scheduler

Abstract. A key component for networks with Quality of Service (QoS) support is the egress link scheduler. The table-based schedulers are simple to implement and can offer good latency bounds. Some of the latest proposals of network technologies, like Advanced Switching and Infini-Band, define in their specifications one of these schedulers. However, these schedulers do not work properly with variable packet sizes and face the problem of bounding the bandwidth and latency assignments. We have proposed a new table-based scheduler, the Deficit Table (DTable) scheduler, that works properly with variable packet sizes. Moreover, we have proposed a methodology to configure this table-based scheduler that partially decouples the bandwidth and latency assignments. In this paper we propose a method to improve the flexibility of the decoupling methodology. Moreover, we compare the latency performance of this strategy with two well-known scheduling algorithms: the Self-Clocked Weighted Fair Queuing (SCFQ) and the Deficit Round Robin (DRR) algorithms.

News House - A Sublime Horizontal Portal

Ensuring web services for smart phones is the recent important topic, this initiated because of the multiple uses of smart phone, today’s modern day user uses it for mobile banking, email, searching location and data. Smart phones are sophisticated in terms of processing speed, memory, an embedded camera, sensors and same time parallel state of art in wireless network and software web technologies. This project will guide our work in the current generation platform technologies and standards such as Android OS and REST for News Portal. It is an accomplished news portal displaying multiple news from across the nation in a collaborating manner at a single location. It focuses in bringing more ease for gathering news about any topic from across the nation. Each newspaper and news channel displays the news on their websites. So an individual needs to visit multiple websites if the individual requires knowledge about any particular news in any language the user wants. So this portal focuses in bringing multiple news of multiple languages grouped together under one platform by providing web services. Multiple types of news right from breaking news to sports news are roofed over here. Knowledge about daily horoscope along with updated stock prices is gained in this single portal. Mobile equipments (Smart phones, PDA, Tablets), Mobile web services and wireless communications, by the year 2020 will play a major role in all conditions of our lives. It is used to develop access to meaningful and required data and content through mobile web services. Most of the issues of mobile web services can be resolved by concentrating on the dispersed nature and remote disposition of mobile applications. One of the most likely way to develop viable web services for mobile devices is to add more intelligence to the web services

GAS CHROMATOGRAPHY-MASS SPECTROSCOPY STUDIES ON ETHANOLIC EXTRACT OF DRIED LEAVES OF CATHARANTHUS ROSEUS

Objective: Phytochemical screening of the ethanolic extract of Catharanthus roseus disclosed the presence of alkaloids, terpenoids, phenols, tannins, saponins, quinines, flavonoids, and proteins. In the present research work, we have identified and confirmed the structures of the constituents present by means of a hyphenated technique of gas chromatography-mass spectrometry (GC-MS) from the extract.Method: Shade-dried leaves of C. roseus were powdered and extracted by means of Soxhlet extraction using ethanol as a solvent. Crude extract obtained was utilized for GC-MS.Results: A total of 15 components were identified, some of which were n-hexadecanoic acid, ethyl ester, Vitamin E, 9,12,15-octadecatrienoic acid,2- [(trimethylsilyl)oxy]-1-[{(trimethylsilyl)oxy}methyl]ethyl ester, phytol, 3-epivindolinine, and oleic acid.Conclusion: GC-MS studies helped us to assess the phytochemical constituents based on retention time, molecular formula, molecular weight and the corroboration of MS libraries. In future, C. roseus leaves may be subjected to diverse types of extraction methodologies, and a number of various elucidated phytoconstituents can be studied for their ethnopharmacological significance and applicability citing literature

GAS CHROMATOGRAPHY-MASS SPECTROSCOPY STUDIES ON CESTRUM NOCTURNUM MACERATED METHANOLIC EXTRACT

ABSTRACTObjective: Phytochemical screening has revealed the presence of alkaloids, glycosides, carbohydrates, steroids, flavonoids, saponins, and tannins frommethanolic extract of Cestrum nocturnum. In this research, we have identified and confirmed the structures of the constituents by gas chromatography–mass spectrometry (GC-MS) from the methanolic extract of C. nocturnum leaves.Methods: Shade-dried leaves were powdered and extracted with methanol by cold extraction procedures and the crude extract obtained was usedfor GC-MS.Results: There were total five components prominently eluted from C. nocturnum extract, viz., ethyl citrate, phytol, 4-isobutylmorpholine,n-hexadecanoic acid, and α-amyrin.Conclusion: GC-MS studies helped to recognize the phytochemical constituents based on their retention time and verification of MS libraries. Infuture, C. nocturnum leaves may be subjected to different extraction procedures and number of elucidating phytoconstituents can be studied for theirethnopharmacological relevance citing the literature.Keywords: Cestrum nocturnum, Gas chromatography-mass spectroscopy, α-Amyrin, n-Hexadecanoic acid, Ethyl citrate, Phytol, 4-Isobutylmorpholine

IBX promoted one-pot condensation of β-naphthol, aldehydes, and 1,3-dicarbonyl compounds

Abstract An efficient and mild protocol has been developed for one-pot condensation of β-naphthol, aldehydes, and 1,3-dicarbolyl compounds in presence of o-iodoxybenzoic acid has been found to be an excellent catalyst for the synthesis of tetrahydrobenzo[a]xanthen-one, 1H-benzo[f]chromen-2-yl)-one via one-pot three-component condensation of β-naphthol, aldehydes, and 1,3-dicarbonyl compounds. Short reaction time, ambient conditions, simple workup, and high yield with selective manner are some of the striking features of the present protocol

Deep Eutectic Solvents: The Organic Reaction Medium of the Century

This microreview summarizes the use of deep eutectic solvents (DESs) and related melts in organic synthesis. Solvents of this type combine the great advantages of other proposed environmentally benign alternative solvents, such as low toxicity, high availability, low inflammability, high recyclability, low volatility, and low price, avoiding many disadvantages of the more modern media. The fact that many of the components of these mixtures come directly from nature assures their biodegradability and renewability. The classification and distribution of the reactions into different sections in this microreview, as well as the emphasis paid to their scope, easily allow a general reader to understand the actual state of the art and the great opportunities opened, not only for academic purposes but also for industry.This work was supported by the University of Alicante, Spain (VIGROB-173 and UAUSTI13-09)

A DFT study on electronic excitations, charge transfer and NLO properties of visible absorbing squaraine and thiosquaraine dyes

370-377Density functional calculations have been performed to see the effect of sulfur substitution in place of oxygen at central four membered acceptor squarate ring on electronic excitations, charge transfer and second order non-linear optical properties in visible absorbing squaraines (SQ). Molecules oxy-thiosquaraines (OSQ) and thiosquaraines (SSQ) have shown red shift in absorption as compared to their corresponding SQ molecules. The lowest five electronic excitations for all the molecules have been calculated by using TDDFT method. Further, effect of electron donating and electron withdrawing groups on absorption maxima have been studied. The large red shifts in case of electron withdrawing group within the same series of molecules (SQ, OSQ and SSQ) are due to destabilization of HOMO and stabilization of LUMO levels. Charge transfers in these molecules are reported by using VMOdes. Second hyperpolarizabilities (áγñ) for these molecules are calculated by SOS method. This study may be helpful in synthesizing new C-N bonding SQ, OSQ and SSQ dyes which are further useful in NLO applications