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The problem of the discovery and marketing of new drugs can be vastly accelerated through High Performance Computing (HPC), molecular modeling techniques, and more specifically by means of the techniques commonly named as computational drug discovery (CDD) and in silico high throughput screening. These techniques usually assume a unique interaction site (active site) between potential drugs and a...
In this study, 3-D structures of Harpin protein (Pectobacterium carotovorum), Single-stranded DNA binding protein (Pseudomonas aeruginosa), and R2.L1aJI (Campylobacter conisus 13826) has been modelled. For modelling, template selection is done by BLASTp search. For target template alignment, ClustalW server is used and then comparative modelling was done by Modeller9.10. Validation of models was done...
This paper presents ExSciTecH, an NSF-funded project deploying volunteer computing (VC) systems to Explore Science, Tecenology, and Health. ExSciTecH aims at radically transforming VC systems and the volunteer's experience. To pursue this goal, ExSciTecH integrates and uses gameplay environments into BOINC, a well-known VC middleware, to involve the volunteers not only for simply donating idle cycles...
Various combination of both cyclin dependent kinases (CDKs) and cyclin proteins are responsible for progression of cell cycle through various phases like G1, S, G2 and M. CDKs are enzymes with possible role to play in anti cancer therapy. Realizing the importance of both these proteins in various aspects of life a new efficient computational model has been developed using parameters like dipeptide...
DrugScreener-G is an integrated environment for virtual screening with grid computing. It implements basic ideas of grid-enabled large-scale virtual screening into a concrete software suite, especially emphasizing user friendliness and accessibility to grid computing. DrugScreener-G aims at providing users without knowledge of grid computing with an intuitive and easy-to-use integrated environment...
In this paper, we address performance and scalability issues when AMGA (ARDA Metadata Grid Application) is used as a metadata service for task retrieval in the WISDOM (Wide in Silico Docking on Malaria) environment, and propose optimization techniques to deal with the issues. First, to deal with the performance problem due to the communication overhead caused by the need for jobs to call a series...
The potyvirus coat protein (CP) is involved in aphid transmission, cell-to-cell movement and virus assembly, not only by binding to viral RNA, but also by self-interaction or interactions with other factors. Peptide fragments of genome coatprotein can be used to select nonamers for use in rational vaccine design and to increase the understanding of roles of the immune system in infectious diseases...
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