3rd Annual CCP-SAS Project Workshop
May 23-25, 2016
NIST Center for Neutron Research
NOTE: While there is no fee for attending this Workshop,
it is being held on the NIST campus. As such all participants will be required to register with NIST
BEFORE May 13, 2016 in order to gain access!
This Workshop follows on from the previous two workshops at NIST in February 2014 and
Diamond in October of 2014 and the interim closed project meeting held at SAS-2015 in Berlin
in September 2015. The Workshop will consist of three parts. On Monday will be the presentation sessions
of broad interest to the scientific community. Attendees are encouraged to bring posters explaining
their use of these kinds of modeling techniques or illustrating their need for such. Tuesday morning will
be devoted to a meeting between the CCP-SAS project and individuals or institutions with activities in
related software development areas, interests in participating in the CCP-SAS current or projected activities
and facilities with potential interest in deploying CCP-SAS products on their servers for use by their users
and thus have a potential interest in helping with maintenance activities. Discussions will focus on current
activities, directions and needs with a goal of elucidating adjustments to CCP-SAS activities in the remaining
funding cycle, and, more importantly of developing collaborations with other projects and identifying areas for
joint funding applications moving forward. Finally on Wednesday there will be two hands on tutorial sessions:
How to wrap existing code using GenApp to produce a web GUI and run on a cluster backend, and code development
in the SASSIE framework.
Program (subject to change)
Monday May 23, 2016
Arrival coffee
Intro
- Welcome (Dr. Robert Dimeo - Director NCNR)
Status and plans of CCP-SAS software infrastucture and tools (Session Chair: Paul Butler)
- 09:05 - 09:22
- 09:22 - 09:40
- 09:40 - 10:10
- 10:10 - 10:50
- 10:50 - 11:20
- Introduction and background of CCP-SAS project (Paul Butler - UTK/NIST)
- Overview of current status of CCP-SAS project (Stephen Perkins - UCL)
- The GenApp Infrastructure: What is it, Current Status and Future Perspectives
(Emre Brookes - UTHSC)
- Refreshments & Posters (NCNR - K04A)
- Sassie: A framework for ensemble modeling and analysis (Joseph Curtis - NIST)
Emerging contributions to SASSIE and CCP-SAS (Session Chair: Paul Butler)
- 11:20 - 11:40
- 11:40 - 12:00
- 12:00 - 13:30
- 13:30 - 13:50
- 13:50 - 14:10
- TAMD development and beyond (Jianhan Chen - KSU)
- Using accelerated molecular dynamics and Bayesian inference to model protein ensembles
in SAXS experiments (Jeff Wereszczyski - IIT/BioCAT)
- Lunch at NIST cafeteria
- NMR constraint - the story of di-ubiquitin (David Fushman - UMD)
- Soft Matter, SANS and Molecular Dynamics: Unlocking the Structure of Complex Materials (Alison Paul - Cardiff)
CCP-SAS Science Use Cases: Tales from the trenches (Session Chair: Steve Perkins)
- 14:10 - 14:30
- 14:30 - 14:50
- 14:50 - 15:10
- 15:10 - 15:50
- 15:50 - 16:10
- 16:10 - 16:30
- 16:30 - 16:50
- 16:50 - 17:10
- 17:10 - 17:30
- Test case for the use of SASSIE as a modeling tool for X-ray scattering data. (Srinivas Chakravarthy - IIT/BioCAT)
- Complement C4b undergoes a conformational extension with increase in ionic strength (Gary Fung - UCL)
- Advanced Small Angle Scattering Experiments to Address Biotechnology Problems Require Advanced Analysis
Techniques (Nick Clark - Amgen)
- Refreshments & Posters (NCNR - K04A)
- Comparison of SASSIE modelling outcomes for the human antibodies IgG1, IgG2 and IgG4 (Gar Kay Hui - UCL)
- SAS, Sims, and Soft Matter Self-Assembly (Andrew McCluskey - U. Bath)
- Effective structure factors in crowded environments: How much does molecular shape matter?
(Maria Castellanos - NIST)
- Taming disorder to some kind of order in biology - the case of SSB (David Scott - Nottinghan U.)
- Wrapup discussion and feedback session
Tuesday May 24 2016
Potential for inter project collaborations, joint funding opportunities, maintenance and support
issues at deployment locations etc.
- 09:00 - 09:10
- 09:10 - 10:15
- 10:15 - 10:35
- 10:35 - 10:50
- 10:50 - 11:10
- 11:10 - 11:45
- 11:45 - 12:30
- 12:30 - 14:00
- Welcome and Introduction - Paul Butler (UTK/NIST CNR)
- "flash presentations" in random order - Alex Hexemer (ALS); *Andrew Jackson (U. Lund/ESS);
Ron Jones (NIST nSoft); Chris Tassone (SSRL); *Peter Dowding (Infineum);
Fred Phelan (NIST computational group) - * = remote presentation
- Community resources: XSEDE and Science Gateways Institute - Marlon Pierce (U. indiana)
- Quick in absentia updates and other comments - King, Curtis, others
- Coffee Break
- Discussion one: Building communities - common problems, overalps, synergies, and opportunities
- Discussion two: Proposed outcome/next steps
- Lunch (ad hoc - NIST cafeteria or outside)
Ad hoc meetings and discussions generated from previous day and a half
- Individual discussions as needed
Wednesday May 25 2016
LIMITED SPACE: MUST be registered for tutorial to participate
- 09:00 - 17:30
- 09:00 - 17:30
- Wrapping your code for deployment in GenApp (Leader: Emre Brookes UTHSC)
- [Coding modules into the SASSIE framework] Cancelled