MoSGrid - Workflows for Molecular Simulations in a Science Gateway

Start date
06/27/2014 12:00 EDT
End date
06/27/2014 13:00 EDT
Web conference
Posted by Mats Rynge on 06/25/2014 19:02 UTC

Sandra Gesing will give the next presentation in our workflow symposium series.
Note this will also serve as this Friday’s science gateway call.

Title: MoSGrid – Workflows for Molecular Simulations in a Science Gateway
Presenter: Sandra Gesing, University of Notre Dame du Lac

Abstract: Molecular simulations are concerned with computational methods to gain new insight into molecular structures, their prediction, and the analysis of their functions. Nowadays, these computational methods are invaluable tools in numerous applications like materials science, structural biology, and drug design. The underlying theory is very complex, which is reflected in the sophisticated tools and corresponding workflows for analyzing and predicting data. The domains are characterized by compute-intensive and data-intensive jobs and the required compute resources and data resources demand for distributed infrastructures like cloud and grid infrastructures. Thus, the complexity of using such tools and workflows is increased by the complexity of the underlying infrastructure. To lower the hurdle of using these tools and workflows for the computational chemistry community, the workflow-enabled science gateway of MoSGrid (Molecular Simulation Grid) offers an intuitive user interface. It targets the community for the three domains quantum chemistry, molecular dynamics and docking. It has been developed on top of WS-PGRADE/gUSE, which offer workflow management and distributed data management capabilities (e.g., a graphical workflow editor).

The talk goes into detail for the different roles in workflow development in the computational chemistry community and the lessons learned over the last five years. Furthermore, we will present the extensions of WS-PGRADE/gUSE developed in MoSGrid like domain-specific user interfaces, metadata management via MSML based on CML and meta-workflows developed in close collaboration with the computational chemistry community. We will conclude with a brief overview on the current state of the MoSGrid XSEDE startup and the collaboration project with XSEDE and PRACE.

Time: 12:00 noon ET / 9:00 am PT, June 27th
Dial-In: 866-939-8416, International: 678-302-3534
Passcode: 4906909#
Web Conference:
Web Conference Passcode: 4906909