ABSTRACT
This chapter demonstrates how parameter sweep application scenarios, such as AutoDock-based molecular docking experiments, on cloud computing infrastructures can be efficiently supported by the WS-PGRADE framework that is the core technology of the European Union FP7 project SCI-BUS. It shows that the case when the workflows running originally on DGs were migrated into cloud resources. AutoDock is one example of a program that allows in-silico modeling of intermolecular interactions. AutoDock is a suite of automated docking tools. AutoDock comprises two discrete generations of software: AutoDock4 and AutoDock Vina. AutoDock Vina provides several enhancements over AutoDock4, increasing average simulation accuracy while also being up to two orders of magnitude faster. If gateway providers would like to expose workflows for their users with nodes configured to use cloud infrastructures, then users will face the difficulty of managing the proper credentials for actually submitting the workflows.
