Andrea Bosin

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We present an on-line database of all-atom force-field parameters and molecular properties of compounds with antimicrobial activity (mostly antibiotics and some beta-lactamase inhibitors). For each compound, we provide the General Amber Force Field parameters for the major species at physiological pH, together with an analysis of properties of interest as(More)
In the business world, Service Oriented Architecture (SOA) has recently gained popularity as a new approach to integrate business applications. In a similar way, scientific workflows can accomplish the automation of large-scale e-Science applications. However, the use of workflows in scientific environments differs from that in business environments.(More)
Open Source Software (OSS) for e-Science should make reference to the paradigm of a distributed surrounding over a multi system mix of Web Services and Grid technologies, allowing data exchanging through services, according to standards in the area of the Grid and of Service Oriented Computing (SOC). In fact, biologists, medical doctors, and scientists are(More)
High performance computing infrastructures, such as the Grill, have become available to several scientific communities but their use is often limited due to the high level of technical detail needed tor the successful deployment of applications. The next step tor supporting e-scientists is to provide them with an e-science environment that comprises high(More)
Scientific workflows may be deployed on heterogeneous distributed environments, including Grid resources whose access is not straightforward when it is non compliant with the specific Grid middleware. This paper addresses this complexity and investigates the feasibility of a service oriented approach that takes advantage of the standardized resource access(More)
Recent works have proposed a number of models and tools to address the growing needs and expectations in the field of e-Science. At the same time, the availability and models of use of networked computing resources needed by e-Science are rapidly changing and see the coexistence of many disparate paradigms: high performance computing, grid and recently(More)
There are many sophisticated environments that allow creating and managing scientific workflows, whereas the workflow itself is provided as a service. Scientific Grids handle large amounts of data and deal with sharing resources, but the implementation of service-based applications that use scientific infrastructures still remains a challenging task, due to(More)