A case study for biochemical application porting in european grids and clouds

Researchers of various disciplines ranging from Life Sciences and Astronomy to Computational Chemistry create and use scientific applications producing large amount of complex data relying heavily on compute-intensive modeling, simulation, and analysis. Grid computing provides an efficient way for parallelizing and gridifying computational and data intensive applications of various research fields including molecular dynamics. In this paper, we examine a biochemical application that generates conformers by unconstrained molecular dynamics at high temperature to overcome conformational bias then finishes each conformer by simulated annealing and energy minimization to obtain reliable structures. We provide a general way for turning biochemical applications into scientific workflows that can be executed through Web-based portals exploiting the computational power of available distributed computing infrastructures such as production grids, clusters, supercomputers, or clouds. First, we describe the application porting process, then provide experimental results that show the achieved speed-up of the ported application on three different infrastructure; finally, we show how to design a more attractive and easily usable graphical interface for this application. © 2013 John Wiley & Sons, Ltd

A methodology for developing scientific software applications in science gateways

This thesis was submitted for the award of Doctor of Philosophy and was awarded by Brunel University LondonDistributed Computing Infrastructures (DCIs) have emerged as a viable and affordable solution to the computing needs of communities of practice that may require the need to improve system performance or enhance the availability of their scientific applications. According to the literature, the ease of access and several other issues which relate to the interoperability among different resources are the biggest challenges surrounding the use of these infrastructures. The traditional method of using a Command Line Interface (CLI) to access these resources is difficult and can make the learning curve quite steep. This approach can result in the low uptake of DCIs as it prevents potential users of the infrastructures from adopting the technology. Science Gateways have emerged as a viable option that are used to realise the high-level scientific domain-specific user interfaces that hide all the details of the underlying infrastructures and expose only the science-specific aspects of the scientific applications to be executed in the various DCIs. A Science Gateway is a digital interface to advanced technologies which is used to provide adequate support for science and engineering research and education. The focus of this study therefore is to propose and implement a Methodology for dEveloping Scientific Software Applications in science GatEways (MESSAGE). This will be achieved by testing an approach which is considered to be appropriate for developing applications in Science Gateways. In the course of this study, several Science Gateway functionalities obtained from the review of literature which may be utilised to provide services for different communities of practice are highlighted. To implement the identified functionalities, this study utilises the methodology for developing scientific software applications in Science Gateways. In order to achieve this purpose, this research therefore adopts the Catania Science Gateway Framework (CSGF) and the Future Gateway approach to implement the methods and ideas described in the proposed methodology, as well the essential services of Science Gateways discussed throughout the thesis. In addition, three different set of scientific software applications are utilised for the implementation of the proposed methodology. While the first application primarily serves as the case study for implementing the methodology discussed in this thesis, a second application is used to evaluate the entire process. Furthermore, several other real-life scientific applications developed (using two distinctly different Science Gateway frameworks) are also utilised for the purpose of evaluation. Subsequently, a revised MESSAGE methodology for developing scientific software applications in Science Gateways is discussed in the latter Chapter of this thesis. Following from the implementation of both scientific software applications which sees the use of portlets to execute single experiments, a study was also conducted to investigate ways in which Science Gateways may be utilised for the execution of multiple experiments in a distributed environment. Finally, similar to making different scientific software applications accessible and available (worldwide) to the communities that need them, the processes involved in making their associated research outputs (such as data, software and results) easily accessible and readily available are also discussed. The main contribution of this thesis is the MESSAGE methodology for developing scientific software applications in Science Gateways. Other contributions which are also made in different aspects of this research include a framework of the essential services required in generic Science Gateways and an approach to developing and executing multiple experiments (via Science Gateway interfaces) within a distributed environment. To a lesser extent, this study also utilises the Open Access Document Repository (OADR) (and other related technologies) to demonstrate accessibility and availability of research outputs associated with specific scientific software applications, thereby introducing the concept (and thus laying the foundation) of an Open Science research