Summary of July 20 meeting. (Lazaridis)

Theorists present: myself, Andras Fiser, Roberto Sanchez, Marilyn Gunner, and Joe Dannenberg.

Experimentalists present: David Cowburn, David Stokes, John Berriman, Iban Ubarretxena, Paul Gottlieb, MichaelGoger and others

The meeting could be split into two sections: A) What theorists want B) What experimentalists want

A. Theorists primarily want more interaction and more opportunities for collaboration with experimentalists. Of course, interactions exist, through seminar series and the NYSB Discussion Group (at Rockefeller). But seminars deal mostly with published work. In many cases it is essential to start a collaboration while the work is in progress or at the planning stage. Such collaborations do take place, usually within the same institution. Is there a way to extend this beyond the single institution level? One obstacle to that is the general reluctance that people have talking about work in progress or research plans. Is there some efficient format for increasing communication between theorists and experimentalists, given that everybody has an overabundance of seminars etc to go to? Could there be, for example, some type of annual, closed-door, PI only, one-day symposium where PIs present an overview of work in progress and future directions in their labs? This is totally different from presenting finished work. On the issue of computational resources (e.g. a Blue Gene supercomputer), people would use them if they were available, but it wasn't their top concern.

B. David Cowburn prepared a list of experimental and theoretical areas and a matrix of possible interactions between them (see http://www.nysbc.net/twiki/bin/view/Main/TheoryExperiment ). Joe Dannenberg argued forcefully that Molecular Orbital theory should be added. One example of experimental needs is the interpretation of NMR dynamic data. Some of the things experimentalists need fall into the category of "utility" or "service", i.e., some technology that would help them with their data processing, target selection, and what not. Some theorists are interested in doing this, while others are interested more in the Physics of it all, such as the physical basis of a structure, or the mechanism of action of a protein. It would be interesting to hear more experimentalists answer the question "What do you need from theorists". I suspect many would say "Nothing, they are useless to me":=)

Other ideas:

• David Cowburn challenged theorists to come up with a list of areas they would propose to focus on, in the same way that the NMR community identified four areas of high priority (Membrane proteins, High throughput structure determination, Dynamic characterization of mechanism and orientation, Mapping of small molecule interactions with biomolecules).

• The Scientific Committee of NYSBC has ~30 members from the three experimental categories (NMR,crystallography,EM). David is willing to add one or two theorists as consultants. Anybody interested?

• If you'd like, you can add your name to the NYSBC mailing list so that you'll be informed about meetings that take place there (email dcadmin@nysbc.org).

Respectfully submitted,

Themis Lazaridis CCNY