Dynamics of calcium oxalate monohydrate in high and low temperature phases using 17O solid-state NMR
Vugmeyster, L.; Yadav, K.; Holmes, S. T.; Ostrovsky, D.
Show abstract
Calcium oxalates are naturally occurring minerals, with the monohydrate form CaC2O4xH2O (COM) being the most stable. COM contains two crystallographically different water sites. We investigate the details of water internal dynamics in the high and low temperature phases of COM using 17O central transition solid-state NMR line shapes, as well as laboratory and rotating frame relaxation rates. The measurements were performed either under static or magic angle spinning conditions and in a wide temperature range from 343 to 180 K. The combination of all measurements allows for precise constraints on motional mechanisms, rate constants, and amplitudes of motions. The high temperature phase is dominated by large-angle fluctuations with an amplitude of about 100 degrees, identical in both sites. During the phase transition between 323 to 300 K, these large-angle jumps freeze out in one of the water sites, while remaining active in the other. In the low temperature phase from 280 to 180 K, small-angle fluctuations of 2-8 degrees in amplitude dominate the relaxation. Transverse relaxation rates also point to the existence of a very slow collective rocking motion down to about 220-200 K.
Matching journals
The top 8 journals account for 50% of the predicted probability mass.
Similar papers in this journal
- Near infrared spectroscopic characterization of sesamin, a dietary lignan natural product 90%
- pH-dependent structural dynamics of the neuropeptide Y in aqueous solution 90%
- Autonomous adaptive optimization of NMR experimental conditions for precise inference of minor conformational states of proteins based on chemical exchange saturation transfer 89%
Similar papers in this journal
- Helix formation during the coupled binding and folding of intrinsically disordered proteins monitored by synchrotron-radiation circular dichroism spectroscopy 93%
- Drug binding sites in the multidrug transporter MdfA in detergent solution and in lipid nanodiscs 90%
- Residual Structure of Unfolded Ubiquitin as Revealed by Hydrogen/Deuterium-Exchange 2D NMR 90%
Similar papers in this journal
- Using solid-state NMR to understand the structure of plant cellulose 93%
- Atomistic Mechanism of Calcium-Mediated Inward Rectification of the MthK Potassium Channel by Solid-State NMR and MD Simulations 93%
- Water inside the selectivity filter of a K+ ion channel: structural heterogeneity, picosecond dynamics, and hydrogen-bonding 92%
"Similar papers" are the closest papers from that journal in the model's embedding space. They show what the match is built on, but the ranking comes mostly from a classifier over the whole training set, not from these examples alone.