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.


Wavefunction said...

Thanks, that's pretty informative. I don't know enough details about Bax's work to single out one or two specific contributions so I will leave it to you to point it out. As for MD, from what you are saying it seems that people other than Karplus basically led the groundwork so his would be more of an applied contribution. The sheer magnitude of it floors me though.

MJ said...

The first triple resonance experiments were done in Bax's lab a little over 20 years ago. He also introduced the use of heteronuclei for protein structural studies, as memory serves - up until that point, 2D NMR of proteins had involved various 1H-1H experiments. My thinking here is that it might seem too incremental, especially to a non-NMR spectroscopist - after all, Ernst picked up his Nobel for pulsed NMR and 2D NMR, and then Wuthrich was recognized for applications of 2D NMR to proteins and showing that protein structure by NMR was feasible. Are there going to be Nobel Prizes for the first 4D and 5D experiments as well? Or to some lunatic who wants to do a full 2D or 3D chemical shift spectrum with additional dimensions for various couplings and relaxation times? (A bit exaggerated, but I think you get my point. Although it would be cool to do a 6D experiment like that! I'd likely crash a couple of spectrometer control boards, though.....)

The residual dipolar couplings (RDC) work that came out of the Bax group in the mid to late '90s was predated by some work from Jim Prestegard as I remember (then at Yale, at UGA since the late '90s).

Insofar as MD goes, I suppose if it's in Physics, Alder (who was actually educated as a chemist/chemical physicist) along with Car & Parrinello would work nicely. For Chemistry, it depends - after all, the computational chemistry Prize a while back recognized Kohn and Pople, who were both more on the foundational side of computational chemistry.

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