Tuesday, September 25, 2012

Stuck in the middle with you.....

So, due to recent research efforts, the path to enlightenment - well, at least, reasonable progress on a project - has become clearer.  Of course, it entails going back and preparing otherwise identical samples, albeit with a different labeling scheme.  Naturally, this will require some optimization.

In other news, I've recently been inspired to think about how to characterize extremely nasty and messy mixtures of appallingly complex and egregiously sensitive molecules.  My initial thought was that I should just let other people do this sort of thing.  However, I had a number of uncharitable thoughts about certain areas of the research community and realized that I should think more carefully about this situation.   I then had the notion that I need to do what my blog name suggests and think about things with less than precise site-specific chemical resolution for a bit.  I can layer on some perfectly reasonable physical parameters and other particular measures of interest.   Some people will complain, but then again, there are always those sorts.

Another unrelated topic I've been pondering - just how "open source" is chemistry?  How many of us have data trapped in proprietary formats in backup discs or external hard drives?  How often have you had to grudgingly use readily available software in ways it should never be used since more appropriate software doesn't exist or is egregiously expensive for the extent one needs it? Any information, griping personal anecdotes,  or interesting reads on the topic would be appreciated.

That will be all for tonight, I'd say.

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Wednesday, September 19, 2012

Nobel Notes (Pt. II)

Upon request.....

Molecular Dynamics

So if we skip over the entire Monte Carlo simulation work, the first proper MD work was Berni Alder and Tom Wainwright in the late 1950s on hard-sphere systems.  Wainwright, as I noted last year, passed away a few years ago.  George Vineyard (Brookhaven National Lab) used MD to study radiation damage right around 1959/1960, and Aneesur Rahman did the first MD simulations of an actual liquid (for the pedants - yes, I know it was argon) in the mid 1960s.  Unfortunately, neither Vineyard and Rahman are still with us.

Here it gets more complicated, as the move to more "chemical" systems involved a number of people (David Chandler and Bruce Berne among others).  And then there's developments like ab initio MD (Car & Parrinello in the mid-1980s) which have been more on the fundamental side, in terms of bridging MD to DFT in this case, and has found plenty of application (Car & Parrinello were jointly awarded the APS's Rahman Prize for Computational Physics a while back).  

Magnetic Resonance/NMR

So, I really do think solid state NMR has a prize with its name written on it.  It's obviously been a while in the making, but it is finding great use in multiple areas of application (chemistry, structural biology, polymers & materials, and various subfields and intersections branching off from these).  My general feeling is that it would be tricky to award a Nobel for solids NMR without including Alex Pines (Berkeley), as he's had his hand in the development of cross polarization (which basically everyone uses, whether you're doing static solids NMR or magic angle spinning solids NMR), as well as contributing to multiple-quantum NMR spectroscopy, quadrupolar NMR methods, and various other proofs of principle and applications (investigations of the Berry phase by NMR to his more recent efforts in combining optical pumping and hyperpolarization for imaging purposes).  There are other names here, but it gets tricky.  I suppose Pines' former graduate advisor, John Waugh, could be here as well.  And there's always the risk I'm forgetting someone, since I'm sure there's some paper from 1975 that I haven't read (or whenever). 

I think I've brought up Harden McConnell before, not only for his contributions to NMR but also for his work in EPR and its applications to understanding biomembranes, including early work in spin labels.  Of course, I'm sure people will gripe about the fact that his more recent work was biochemistry and immunology-oriented.  Heh.

I wouldn't object to Ad Bax being included, but I can see where it might be hard to convey the Nobel-quality novelty after Wuthrich's prize 10 years ago or so now.   I know he's tremendously well-cited - heck, I've cited him! - and always places very highly on those h-index rankings, but I could see this being an uphill battle to some extent.

So that's that, at least for now, I'd say.

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Wednesday, September 12, 2012

Nobel Notes

I am not even going to try and offer up any predictions or suggestions given last year's surprise.  I will, however, make a few comments, some of which I've mentioned in the past.

Molecular Dynamics

Martin Karplus is usually mentioned here.  Chembark has this folded into a more general computational chemistry prize with other scientists who have contributed greatly in other areas of comp. chem., as has the listing over at the Curious Wavefunction.  Not to take anything away from Prof. Karplus and his extraordinary career, but as was brought up last year, this position betrays a lack of appreciation for the development of MD.  I'm not sure how one could reward Karplus without snubbing the early accomplishments under the rug that showed the power of computational methods to ask questions and provide answers to physical problems.  Of course, it's also entirely possible that an MD prize would be one in Physics, which would be entirely acceptable as well.


While some have noted that a Prize for the recent structural accomplishments might seem premature, I can envision a slightly different scenario.  Kobilka's former mentor, Robert Lefkowitz, did receive the National Medal of Science a few years ago for his pioneering work in GPCRs, and has earned various other accolades over the years.  It's possible that there might be some sort of Prize that involves more on the biochemical side of things, but with an eye (and inclusion of) the structural work.

Magnetic Resonance

Not even going to try since I'll just keep babbling on for a while.

The Kavli Question

Will we ever see a dual Nobel/Kavli Prize laureate?  Or is the work that the Kavli Prizes recognize too interdisciplinary to make it through the Nobel process?  (Cue the whining of chemists who want to eliminate biochemistry from eligibility for the Nobel Prize.  Heh.)

P.S. - Really kind of hoping a physician wins the Nobel for chemistry, a chemist wins the Nobel for physics, and a physicist wins the Nobel for physiology/medicine.  It would be a tremendously hilarious week.

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