Cloud Computing with e-Science Applications

10 AutoDock Gateway for Molecular Docking Simulations in Cloud Systems

Zoltán Farkas, Péter Kacsuk, Tamás Kiss, Péter Borsody, Ákos Hajnal, Ákos Balaskó and Krisztián Karóczkai

Contents

1. 10.1 Introduction

2. 10.2 WS-PGRADE Workflows and Parameter Sweep Application

3. 10.3 AutoDock Workflow

   1. 10.3.1 The AutoDock Application

   2. 10.3.2 AutoDock Workflows

4. 10.4 Migrating the AutoDock Workflows to the Cloud

   1. 10.4.1 Cloud-Based Execution in WS-PGRADE

   2. 10.4.2 Robot Certificates in WS-PGRADE/gUSE

   3. 10.4.3 Cloud-Based AutoDock Workflows

5. 10.5 AutoDock Gateway

6. 10.6 Execution Experiences and Performance

7. 10.7 Related Research

8. 10.8 Conclusions

9. Acknowledgment

10. References

10.1 Introduction

Parameter sweep applications are frequent in scientific simulations and in other ...