Stereochemistry in complex, flexible molecules

Well done Siying! Her work has just been published, in Nature, on the re-evaluation of the stereochemistry of Baulamycins A & B- working out the correct isomer from 128 possible diastereomers from a combination of NMR+computation (which eliminated 120 diastereomers) and synthesis (which narrowed it down to the right structure). Craig was hoping it would be his 100th paper (it was his 99th), but you can’t have everything……

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More Sensitive, High Resolution and Faster – all at the same time?!?!

Iyke’s latest paper outlines EXACT-PSYCHE – Broadband homodecoupled 1H NMR spectra, collected up to 4-times faster than the standard experiment (with some clever IST-based processing from our Krzysztof and Alexandra (University of Warsaw) and Carlos (MestreLab Research).

It’s a nice piece of work to round off a very successful PhD research program – well done Iyke!

 

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Literally curing cancer….

[A wandering thought from Craig….] I always wanted to be either a rocket scientist or cure cancer….. I made a good start, when the compound I worked on during my PhD (tetranitromethane) was indeed studied as a rocket fuel additive. Now we’ve been involved (if only peripherally) in working on a cure for a cancer –  some beautiful work from Will Singleton [92]  (we did NMR DOSY and concentration measurements on the system), highlighted by the Brain Tumour Charity https://www.thebraintumourcharity.org/media-centre/news/research-news/water-insoluble-drug-high-grade/.

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What exactly is a perverted tendril?

Well, if you want to know I suggest you have a look at Jonathan Clayden’s latest report in Chemical Science. It’s a beautiful exposition of chemical synthesis, analysis and computation, combined to understand the structure and dynamics of ‘faults’ in helixes formed by conformationally constrained polypeptides.

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First Papers for Claire, Alex and Alice!

Claire’s first paper from her PhD research, shared with Alex and Alice from their undergraduate projects, has come out in The Analyst (http://pubs.rsc.org/en/content/articlepdf/2017/an/c6an02298g) today. A beautiful exposition of what NMR methods allow us to most efficiently, most easily and most accurately measure the 2- and 3-bond 13C-1H coupling constants (unfortunately no method does all three optimally, but read it to find out what might work best for you!).

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Dr Ndukwe

Iyke passed his PhD viva on December 9th – having been grilled by Dr James Keeler and Professor Matt Crump. Congratulations Dr Ndukwe!

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Fast, Safe and EXACT – ASAPHSQC acquisition.

Iyke’s  EXACT method for burst-sampled acquisition (see 14th July post below) in the direct dimension of NMR experiments has been extended in his latest paper to the reduction in duty-cycle of the demanding ASAP-HSQC experiment. The resulting EXACT ASAP-HSQC experiment can be acquired in as little as 6 seconds, allowing him to monitor reaction kinetics which occur on the second-minute timescale.

Graphical abstract: Rapid and safe ASAP acquisition with EXACT NMR

Whatever will he think of next? Well, who knows… but presumably it will happen ASAP. And be rather EXACT!

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Craig, MestreLab Research and qNOE

Craig has just presented a webinar for MestreLab Research SL on quantitative NOE analysis for small molecules. It gives an outline of how we (currently!) analyse NOE data to extract accurate interproton distances, looks at some of the problems which can arise, how to circumvent (some of) them, and finally presents a couple of our recent case studies.

 

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How EXACTly can we measure our data?

Iyke’s latest publication has just come out online – “EXtended ACquisition Time (EXACT) NMR—A Case for ′Burst′ Non-Uniform Sampling” describes a novel approach to Non-uniform sampling in the direct dimension of NMR spectra which allows us to extend the acquisition times of certain NMR experiments which are currently limited in this sense. Applications to HSQC (>1 second acquisition, with 13C decoupling) and Pureshift EXSIDE (described recently by Iyke in his last paper!) show the potential benefits of this. Watch out for more in the near future……

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It’s getting hot in here!

Catharine and Jess’s paper on NOE measurements being used to elucidate tiny changes in conformer populations with temperature has been accepted for publication in Chem Comm. They quantified changes of ~98:2 to ~96:4 in conformer populations with increasing temperature for a couple of small molecules with accuracies greater than could be achieved with some fairly high-level calculations. It’s taken a while to get all the details right, but a beautiful paper is the final product. Well done folks!

 

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