Peptide Springiness By Terahertz Spectroscopy – An Upcoming Cover For Angewandte Chemie (And A POV-Ray File For Generating Springs)



Image caption: An approach combining terahertz spectroscopy, X-ray diffraction, and solid-state density functional theory was utilized to accurately measure the elasticities of poly-l-proline helices by probing their spring-like vibrational motions. In their communication (DOI: 10.1002/anie.201602268), T. M. Korter and co-workers reveal that poly-l-proline is less rigid than commonly expected, and that the all-cis and all-trans helical forms exhibit significantly different Young’s moduli.


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25 November 2010 Cover Art For The Journal Of Physical Chemistry A – “Computation Of Deuterium Isotope Perturbation Of 13C NMR Chemical Shifts of Alkanes: A Local Mode Zero Point Level Approach”

A bit of a sneak preview and a chance to get a second use out of an instructive pair of potentials. This new cover for an upcoming article by Kin Yang and Bruce Hudson expands upon the previous Deuterium-for-Hydrogen substitution study summarized on the blog page (and in a publication of the same name) Vicinal Deuterium Perturbations on Hydrogen NMR Chemical Shifts in Cyclohexanes. In brief, exchanging a hydrogen for a deuterium alters 13C NMR spectra because the deuterium, being twice the mass, has a narrower nuclear probability distribution. If the C-H/D stretching potential were harmonic (symmetric on both the elongation and contraction sides), this would produce no effect. As this stretching potential is anharmonic (as shown below and the background of the above image), the actual average positions of the D and H differ slightly (but enough!), with the C-D bond being, on average, slightly shorter than C-H (something that a quantum chemical calculation will not tell you without treating the nuclei as quantum mechanical objects). Different average bond length, different affect on a bound 13C.

A bit more explanation can be found at

The studies continue, limited largely by the number of simple hydrocarbons with high-quality NMR spectra (and selective deuteration).