2014 Workshop Wednesday Afternoon Discussion

What do we do for next time? How should we organize another round of this conference in two years?

• meeting will happen again
• in 2 years
• discussion notes will be posted on website
• will post attendee list and institutions
• will post slides if you send them in
• avoid graduation time and ASM meeting
• come to europe?
• getting rotation among organizers
• novartis potentially hosting next time?
• new organizing committee set in next couple of months
• start at 9 instead of 8.30
• people like the mix of talks / discussion there was this year
• change the name? "Summit" instead of "workshop"?
  • hands-on sessions? add a day before/after for hands-on workshop with tool vendors/software developers. Lot of support for this.
  • better fundraising next time?

How can we continue this conversation?

• • alchemistry.org website
  • create a google group / mailing list / forum ; announce to attendees list ; ross interested helping out google groups?

Community efforts coming out of this?

• • best practices compilation efforts?
  • data sharing efforts?

Bayly: Having some worked examples as tutorials and download-and-run examples would be great. Can put this on alchemistry.org

Ross: Would love to show how you can do the same problem with three or four codes. e.g. let's compute a specific binding free energy

Matteo: Put up T4 lysozyme example for absolute binding free energies (on alchemistry.org)

Chris Chipot: Have a really good, very complete example for NAMD (on alchemistry.org)

?: More advanced/complicated examples would be good too.

Continue discussion on Forum?

JF Trunchon: Methods are evolving rapidly. Would be great to have discussion of these issues to create best practices.

Pat Walters: Cheminformatics community put together "chemistry toolkit rosetta". Agreed on a set of tasks, and different people with different toolkits put together examples in their implementations. Would be much better than having disparate set of tutorials.

- sustainable funding models?

Potentially we could get collaborative grant money?

Alan Mark: X-Prize has been exceedingly successful at driving innovation. Is there some sort of challenge from industry that would help drive things? There's also a social problem which is increasing. If we want to publish something, we have to publish a new method; we can't publish that some extant method is really the best way to do something. Methodology and structure literature is getting polluted by publications that must show something different.

Shirts: X-prize model means only the people who already have resources can contribute.

Christopher Bayly: One of the more interesting things that has emerged is the emergence of blind challenges. Level playing field. Can you find the answer? Allows simple methods to go up against complex methods. Allows community to see if there is extra value from lightweight vs heavy method. Blind challenges have come up repeatedly over conference. Might offer an opportunity to bring new and old methods head-to-head and generate a publishable result.

David Mobley: SAMPL4 challenges have been dataset driven. Always a hydration component, may be more of a solvation component in future. Roughly every two years. No immediate plans for next SAMPL4.

Clara Christ: What kind of data are you looking for, what kind of data quality, and how should one proceed to provide data?

David Mobley: This is really a community question, but similar to what Robert Abel suggested for the conditions when free energy calculations might work. To some degree, we will design challenge around data, but still needs to be clear to a well-informed modeler.

Paul Czodrowski: What is the timescale for setting something up? 6 months?

David Mobley: Ideal time ~1 year. Need some time for people to find out about it, then demanding methods can require up to 6 months.