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Summary Quantum chemical workflows can be built up within the science gateway Molecular Simulation Grid. Complex workflows required by the end users are dissected into smaller workflows that can be combined freely to larger meta‐workflows. General quantum chemical workflows are described here as well as the real use case of a spectroscopic analysis resulting in an end‐user desired meta‐workflow. All workflow features are implemented via Web Services Parallel Grid Runtime and Developer Environment and submitted to UNICORE. The workflows are stored in the Molecular Simulation Grid repository and ported to the SHIWA repository. Copyright © 2014 John Wiley & Sons, Ltd.

MoSGrid (Molecular Simulation Grid) is a userfriendly and highly efficient science gateway which contains three domains for the different methodologies used in chemistry: quantum chemistry, molecular dynamics, and docking. Workflows are implemented by using the WS-PGRADE technology. By adding an abstraction layer, we are able to develop meta-metaworkflows for quantum chemical applications and a combination between quantum chemical and molecular dynamics applications. This approach allows researchers to easily and more quickly create highly complex workflows allowing them to shorten the time-to-result considerably.

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This is an electronic version of an MPhil thesis awarded by the University of Westminster.This is an exact reproduction of the paper copy held by the University of Westminster library.The WestminsterResearch online digital archive at the University of Westminster aims to make the research output of the University available to a wider audience. Copyright and Moral Rights remain with the authors and/or copyright owners. Users are permitted to download and/or print one copy for non-commercial private study or research. Further distribution and any use of material from within this archive for profit-making enterprises or for commercial gain is strictly forbidden.Whilst further distribution of specific materials from within this archive is forbidden, you may freely distribute the URL of WestminsterResearch: (http://westminsterresearch.wmin.ac.uk/). Many thanks are due to all those who read this document and spent hours helping me amassing the information used here.And finally, I wish to thank all my family and beloved friends for all these singular years.Abstract ii AbstractThe Grid environment is generic, heterogeneous, and dynamic with lots of unreliable resources making it very exposed to failures. The environment is unreliable because it is geographically dispersed involving multiple autonomous administrative domains and it is composed of a large number of components. Examples of failures in the Grid environment can be: application crash, Grid node crash, network failures, and Grid system component failures. These types of failures can affect the execution of parallel/distributed application in the Grid environment and so, protections against these faults are crucial. Therefore, it is essential to develop efficient fault tolerant mechanisms to allow users to successfully execute Grid applications. One of the research challenges in Grid computing is to be able to develop a fault tolerant solution that will ensure Grid applications are executed reliably with minimum overhead incurred.While checkpointing is the most common method to achieve fault tolerance, there is still a lot of work to be done to improve the efficiency of the mechanism. This thesis provides an in-depth description of a novel solution for checkpointing parallel applications executed on a Grid. The checkpointing mechanism implemented allows to checkpoint an application at regions where there is no interprocess communication involved and therefore reducing the checkpointing overhead and checkpoint size.