Free American Chemical Society (ACS) Workshop on Science Gateways


Free Workshop on Science Gateways* for Molecular Scientists

When: ACS National Meeting and Expo, Tuesday, March 20, 2018, 8 am - 5 pm

Where: Chart A Room, Hilton New Orleans Riverside, 2 Poydras St, New Orleans, LA 70130

For Who: Those interested in expanding what they can do through the use or creation of science gateways for molecular modeling, simulations and analysis, and data-driven discovery.

By Whom: Science Gateways Community Institute (SGCI) and  Molecular Sciences Software Institute (MolSSI)

*Science gateways are Web-based mechanisms for delivering scientific software as a service and for enabling scientific collaborations. Here are a few of the many examples in the molecular science community: I-TASSER, PharmaHub, ROBETTA, SEAGrid, The Materials Project, BIGNASim, MolDynGrid, Chem Compute, MOSGrid. A subset of these will be featured at the workshop. 

The goals for this workshop are to catalyze greater usage of science gateways and advanced cyberinfrastructure by the molecular science community, to identify new opportunities for science gateways to serve the community, and to initiate new collaborations between scientists, software developers, and cyberinfrastructure providers. The workshop may be of particular interest to ACS attendees from the PHYS, COMP and INFO Divisions. A keynote will be given by Yang Zhang of I-TASSER. Other guest speakers include Joseph Montoya from Lawrence Berkeley National Laboratory who will discuss the Materials Project, Mark Perri from Sonoma State University who will discuss Chem Compute, and Sudhakar Pamidighantam who will discuss and also give a tutorial of SEAGrid. Daniel Dumette from the University of Illinois will present results from his materials research performed thorough the GridChem/SEAGrid gateway.

The workshop will feature

  • Hands-on tutorials and demonstrations of science gateways for chemistry, material sciences, and related fields.

  • Overviews of technologies for building science gateways.

  • Presentations on SGCI, MolSSI, and how they can help create new gateways and new scientific software services for the ACS community.

Full Agenda of ACS Workshop on Science Gateways (all times listed in local Central Time)

8:00 AM Welcome, Sudhakar Pamidighantam, Indiana University
8:15 AM Keynote, I-TASSER Protein Structure Prediction, Yang Zhang, University of Michigan
9:00 AM Science Gateways Community Institute (SGCI) Overview, Nancy Wilkins-Diehr, University of California, San Diego
9:20 AM Molecular Science Software Institute (MoLSSI) Overview, Paul Saxe, Virginia Tech
9:40 AM Break
10:00 AM SEAGrid Science Gateway, Sudhakar Pamidighantam, Indiana University
10:40 AM Science Exemplar—Photonic Systems, Daniel Dumette, University of Illinois
11:20 AM Chem Compute Educational gateway, Mark Perri, Sonoma State University
12:00 PM Lunch with Open Discussion (provided by SGCI & MolSSI)
1:00 PM Apache Airavata Open Source Framework, Marcus Christie, Indiana University
1:40 PM Materials Project, Joseph Montoya, University of California, Berkeley
2:20 PM Break
2:40 PM SEAGrid User Tutorial, Sudhakar Pamidighantam, Indiana University
3:30 PM Build a sample gateway using Apache Airavata Open Source Framework, Marcus Christie & Sudhakar Pamidighantam, Indiana University
4:20 PM Open Discussion and Conclusion

If you’d like to attend the workshop, please complete the registration form. We can ensure space, breakfast, and lunch for the first 35 people to register.

SGCI and MolSSI representatives will be available throughout the conference at booth 249.

The SGCI and MolSSI are funded by the National Science Foundation.



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