Re: IUCr Computing topics and plenary speaker for IUCr XXI?

[Harry Powell <harry@mrc-lmb.cam.ac.uk>]

Hi folks

Happy New Year

At the risk of sounding like I'm blowing my own trumpet, it might be worth
glancing through my recent literature review in Chem Soc Rev B for some
ideas of speakers (if required I can dig out a PDF)! The papers referenced
therein certainly caught my eye so the authors seem to be able to put
their ideas across!

> Any changes/additions/modifications to this?  Suggested session chairs?
>
> ----------
>
> I guess we now have to suggest a plenary speaker on the topic of
> crystallographic computing?
>
> One option would be a person to give on overview/advances/impact of the
> Charge Flipping algorithm (?)  If a kosher topic - any suggestions on
> a speaker?

I'd guess either Oszlányi or Süto - I've never heard either speak so I
can't comment on which, but I've read their recent papers.

> - Decision making and algorithms for automation of Data acquistion
>
> - Decision making and algorithms for automation in Macromolecular Crystallography

For either of these, if you don't get someone from the DNA project (pref.
one of the crystallographers rather than the programmers, so I mean
someone like Andrew Leslie, Sean McSweeny or me) you're selling yourself
short.

For data collection, I'd guess someone from either CHESS (ask Bob Sweet)
or SSRL (have a word with Ashley Deacon).

For automation in Macro, there is a host of different initiatives, and
many good speakers. Suggestions would be James Holton (ALS, Berkely,
Elves), Tassos Perrakis (NKI, Amsterdam, Arp/wArp), Sanjit Panjikar (EMBL
Hamburg, Auto Rickshaw), Navraj Pannu (Leiden, Crank)... there are several
others.

> - New algorithms for macromolecular crystallography

I think you're looking at the usual suspects here!

> - Algorithmic developments for solving structures

ditto.

> - Validating structures by use of crystallographic databases

Lots of work on this in protein structures - I'd guess you might want
someone from the EBI/PDB/CCDC - they tend to get involved in a lot of
these initiatives. Otherwise recent automated MR methods in PX seem to use
curated subsets of entire databases as search models - lots of work on
this - e.g. Fei Long (York, BALBES), Martyn Winn (CCP4, MrBump).

> - Methods and algorithms for linking diffraction with non-diffraction information

In PX, you'd be looking at (probably) people using EM reconstructions -
maybe Jorge Navaza (IBS, Amore) - he's looked at using EM with MR, Yong
Xiong (Yale) who has also done this. Maybe
some of the earlier 30S ribosome work (though this is quite old now) from
Venki Ramakrishnan (LMB, Cambridge - not a software person, but knows his
stuff, and has recently been looking at EM more).

> - Crystallographic algorithm libraries

cctbx, CCP4... I'd guess Ralf would be my first choice to talk about this
kind of thing in almost any setting.

HTH

Harry
-- 
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills
Road, Cambridge, CB2 2QH


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