相关论文: Grid enabled virtual screening against malaria
The next generation of High Energy Physics (HEP) experiments requires a GRID approach to a distributed computing system and the associated data management: the key concept is the Virtual Organisation (VO), a group of distributed users with…
Intelligent power grid research, i.e. smart grid, involves many simultaneous users spread over a relatively large geographical area. A tool for advancing research and community education is presented utilizing large-scale visualization…
WorldGRID is an intercontinental testbed spanning Europe and the US integrating architecturally different Grid implementations based on the Globus toolkit. The WorldGRID testbed has been successfully demonstrated during the WorldGRID demos…
The social and economic impact of the COVID-19 pandemic demands the reduction of the time required to find a therapeutic cure. In the contest of urgent computing, we re-designed the Exscalate molecular docking platform to benefit from…
Many biologically important ligands of proteins are large, flexible, and often charged molecules that bind to extended regions on the protein surface. It is infeasible or expensive to locate such ligands on proteins with standard methods…
Grids allow users flexible on-demand usage of computing resources through remote communication networks. A remarkable example of a Grid in High Energy Physics (HEP) research is used in the ALICE experiment at European Organization for…
Molecular docking is a central method in the computer-based screening of compound libraries as a part of the rational approach to drug design. Although the method has proved its competence in predicting binding modes correctly, its inherent…
Vision-Language Models (VLMs) can generate convincing clinical narratives, yet frequently struggle to visually ground their statements. We posit this limitation arises from the scarcity of high-quality, large-scale clinical…
Starting in the middle of November 2002, the CMS experiment undertook an evaluation of the European DataGrid Project (EDG) middleware using its event simulation programs. A joint CMS-EDG task force performed a "stress test" by submitting a…
The MammoGrid project has recently delivered its first proof-of-concept prototype using a Service-Oriented Architecture (SOA)-based Grid application to enable distributed computing spanning national borders. The underlying AliEn Grid…
The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily…
Our nation's infrastructure for generating, transmitting, and distributing electricity - "The Grid" - is a relic based in many respects on century-old technology. It consists of expensive, centralized generation via large plants, and a…
The power grid is a critical infrastructure essential for public safety and welfare. As its reliance on digital technologies grows, so do its vulnerabilities to sophisticated cyber threats, which could severely disrupt operations. Effective…
The availability of powerful microprocessors and high-speed networks as commodity components has enabled high performance computing on distributed systems (wide-area cluster computing). In this environment, as the resources are usually…
The primary motivation for uptake of virtualization has been resource isolation, capacity management and resource customization allowing resource providers to consolidate their resources in virtual machines. Various approaches have been…
Parallel processing, the core of High Performance Computing (HPC), was and still the most effective way in improving the speed of computer systems. For the past few years, the substantial developments in the computing power of processors…
In this paper we report on the first two years of running the CERN testbed site for the EU DataGRID project. The site consists of about 120 dual-processor PCs distributed over several testbeds used for different purposes: software…
Power system operation is of vital importance and must be developed far beyond today's practice to meet future needs. Almost all European countries are facing an abrupt and very important increase of renewables with intrinsically varying…
Docking-based virtual screening (VS process) selects ligands with potential pharmacological activities from millions of molecules using computational docking methods, which greatly could reduce the number of compounds for experimental…
Protein (receptor)--ligand interaction prediction is a critical component in computer-aided drug design, significantly influencing molecular docking and virtual screening processes. Despite the development of numerous scoring functions in…