Integration of eSBMTools into the MoSGrid Portal Using the gUSE Technology

Abstract

Native structure based models are a broadly used technique in bio molecular simulation allowing understanding of complex processes in the living cell involving bio macromolecules. Based on energy landscape theory and the principle of minimal frustration, these models find wide application in simulating complex biological processes as diverse as protein or RNA folding and assembly, conformational transitions associated with allostery, to structure prediction. To allow rapid adoption by scientists, especially experimentalists, having no background in programming or high performance computing, we here provide an effective user interface to existing applications running on distributed computing resources. Based on the gateway technologies WS-PGRADE and gUSE, we developed a web-based community application service for native structure based modeling by integrating a powerful user interface to an existing UNICORE grid application based on the eSBMTools package. The eSBM port let has been integrated into the MoSGrid portal and is immediately accessible for the bioinformatics, biophysics and structural biology communities.