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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Structure of an inactive conformation of GTP-bound RhoA GTPase
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Crystal structure of the CDK11 kinase domain bound to the small-molecule inhibitor OTS964
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Cryo-EM structures of Clostridium perfringens enterotoxin bound to its human receptor, claudin-4
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The Crystal Structure of Calmodulin Bound to the Cardiac Ryanodine Receptor (RyR2) at Residues Phe42
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New TSPO Crystal Structures of Mutant and Heme-Bound Forms with Altered Flexibility, Ligand Binding, and Porphyrin Degradation Activity
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Correction to “New TSPO Crystal Structures of Mutant and Heme-Bound Forms with Altered Flexibility, Ligand Binding, and Porphyrin Degradation Activity”
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Rates and Dynamics of Mercury Isotope Exchange between Dissolved Elemental Hg(0) and Hg(II) Bound to Organic and Inorganic Ligands
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Probing the Redox Reactivity of Alkyl Bound Astatine: A Study on the Formation and Cleavage of a Stable At–C Bond
The formation of a stable alkyl At–C bond occurs during the shipment of 211 At on a 3-octanone-impregnated column and the reactivity of 211 At stripped from columns has been studied. The 211 At could not be recovered from the 3-octanone organic phase using nitric acid or sodium hydroxide, even up to 10 and 15.7 M, respectively. Several reducing and oxidizing agents, including hydrazine, hydroxylamine, ascorbic acid, ceric ammonium nitrate, potassium permanganate, sodium hypochlorite, and calcium hypochlorite were used to promote the recovery of 211 At. The most effective reducing agent was hydroxylamine, where ~70% of the 211 At was recovered, while among oxidizing agents ceric ammonium nitrate, potassium permanganate, and sodium hypochlorite all showed near quantitative recovery of 211 At. These results indicate an At–C bond is being formed during the shipment of the column and a redox reaction is required for bond cleavage to occur. Furthermore, DFT calculations have been used to propose several products of an AtO + -3-octanone reaction, with 4-astato-5-hydroxy-octa-3-one being the most probable.
Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containi
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The Low-Lying Electronic States of NO 2 : Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum
Nitrogen dioxide, NO 2 , is a free radical composed of the two most abundant elements in Earth’s atmosphere, nitrogen and oxygen, and is relevant to atmospheric and combustion chemistry. The electronic structure of even its lowest-lying states is remarkably complex, with various conical intersections and Renner–Teller pairings, giving rise to complex and perturbed vibronic states. Here we report some analysis of the 18 molecular states of doublet spin-multiplicity formed by combining ground-state N( 4 S u ) and O( 3 P g ) atoms. In this work, three-dimensional potential energy surfaces were fit at the MRCI(Q)-F12/VTZ-F12 level, describing the lowest four ($\tilde X$, $\tilde A$, $\tilde B$, and $\tilde C$) electronic states. A properties-based diabatization procedure was applied to accommodate the intersections, producing energies in a quasidiabatic representation and yielding couplings that were also fit into surfaces. The low-lying vibrational levels on the ground $\tilde X$ state were computed and compared with experimental measurements. Compared to experiment, the lowest 125 calculated vibrational levels (up to 8500 cm –1 above the zero-point energy) have a root-mean-squared error of 16.5 cm –1 . In addition, dipole moments for each of the lowest four electronic states—and the transition dipoles between them—were also computed and fit. With the coupled energy and dipole surfaces, the electronic spectrum was calculated in absolute intensity and compared with experimental measurements. Detailed structure in the experimental spectrum was successfully reproduced, and the total integrated intensity matches experiment to an accuracy of ~1.5% with no empirical adjustments.