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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structural Characterization of TRAF6 N-Terminal for Therapeutic Uses and Computational Studies on New Derivatives

Tumor necrosis factor receptor-associated factors (TRAFs) are a protein family with a wide variety of roles and binding partners. Among them, TRAF6, a ubiquitin ligase, possesses unique receptor binding specificity and shows diverse functions in immune system regulation, cellular signaling, central nervous system, and tumor formation. TRAF6 consists of an N-terminal Really Interesting New Gene (RING) domain, multiple zinc fingers, and a C-terminal TRAF domain. TRAF6 is an important therapeutic target for various disorders and structural studies of this protein are crucial for the development of next-generation therapeutics. Here, we presented a TRAF6 N-terminal structure determined at the Turkish light source “Turkish DeLight” to be 3.2 Å resolution at cryogenic temperature (PDB ID: 8HZ2). This structure offers insight into the domain organization and zinc-binding, which are critical for protein function. Since the RING domain and the zinc fingers are key targets for TRAF6 therapeutics, structural insights are crucial for future research. Separately, we rationally designed numerous new compounds and performed molecular docking studies using this template (PDB ID:8HZ2). According to the results, 10 new compounds formed key interactions with essential residues and zinc ion in the N-terminal region of TRAF6. Molecular dynamic (MD) simulations were performed for 300 ns to evaluate the stability of three docked complexes (compounds 256, 322, and 489). Compounds 256 and 489 was found to possess favorable bindings with TRAF6. These new compounds also showed moderate to good pharmacokinetic profiles, making them potential future drug candidates as TRAF6 inhibitors.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1972

Magnetism, dimensional changes, and magnetic transitions in hydrated cesium manganese chloride

Dimensional changes (strain) along the three principal crystal axes of the antiferromagnet CsMnCl3-2H2O are studied as a function of magnetic field and temperature in the antiferromagnetic, spin flopped, and paramagnetic phases. Changes in dimensions through the phase transitions between the magnetic states are examined. By applying the molecular field model and utilizing all available information, magnetic properties of CsMnCl3-2H2O are determined. The possible usefulness of this material in a magnetic refrigeration cycle is evaluated.

Woollam, J. A.↗
NASA NTRS1972

Gas physics environment of high altitude Jovian entry.

A description of the gas physics environment associated with high-altitude Jupiter entry is reported. Two aspects of environmental analysis are treated. First, limited discussion is devoted to prediction of the heating environment of the probe aeroshell. Prime emphasis is given to the second aspect of the analysis, a description of the gas particle probe interaction phenomena in the rarefied flow regime. Several molecular reemission models have been devised and exercised. Model selection was based upon the desire to bracket the expected reemission characteristics. Consideration was given to examining diffuse reflection as exemplified by the Maxwellian model and lobular, specular reflection as characterized by the Nocilla model. Variation of fundamental input parameters was investigated to determine particle-probe interaction sensitivity. Regardless of neutral species type, results show that the attenuation of the incoming flux of that species by reflected particles is approximately 15 per cent in the stagnation region at 200 km above the cloud tops.

Lefferdo, J. M.↗
NASA NTRS1974

Molecular column densities in selected model atmospheres

From an examination of predicted column densities, the following conclusions were drawn: (1) The SiO ought to be visible in carbon stars which were generated from triple alpha burning, but absent from carbon stars generated from the CNO bi-cycle. (2) Variation in the observed relative strengths of TiO and ZrO is indicative of real differences in the ratio Ti/Zr. (3) The TiO/ZrO ratio shows a small variation as C/O and effective temperature is changed. (4) Column density of silicon dicarbide (SiC2) is sensitive to abundance, temperature, and gravity; hence all relationships between the strength of SiC2 and other stellar parameters will show appreciable scatter. There is however, a substantial luminosity effect present in the SiC2 column densities. (5) Unexpectedly, SiC2 is anti-correlated with C2. (6) The presence of SiC2 in a carbon star eliminates the possibility of these stars having temperatures greater than or equal to 3000 K, or being produced through the CNO bi-cycle.

Johnson, H. R.↗
NASA NTRS1974

Radio detection of interstellar dimethyl ether

The detection of interstellar dimethyl ether, in emission from the direction of the Orion Nebula molecular cloud, is reported. The largest molecule detected in space, dimethyl ether has a large collisional cross section and C (sub 2V) symmetry. Hence, it should be useful for future studies of molecular pumping models.

Snyder, L. E.↗
NASA NTRS1976

Molecular cluster theory for chemisorption of first row atoms on nickel /100/ surfaces

Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of first-row atoms on Ni(100) surfaces are presented. Energy levels and ground-state charge distributions are given for XNi5 clusters with the adatom X = H, C, N, O located in C4V symmetry at a fixed height of 2.0 au above the surface. The variation of properties with height was studied in detail for the case of oxygen. Theoretical results compare rather well with experimental photoelectron and energy-loss data. Local-densities-of-states diagrams are used to clarify the interaction between adsorbate levels and metal conduction bands.

Ellis, D. E.↗
NASA NTRS1977

Molecular cluster theory of CO chemisorption on a nickel /100/ surface

Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of carbon monoxide on a (100) transition metal surface are presented. Energy levels and charge distribution for the CO:Ni5 cluster in C sub 4v symmetry are obtained, and the variation of binding energies with height of the CO molecule above the surface of nickel is studied in detail. Comparison is made with experimental binding energy spectra and with the multiple-scattering results of Batra and Bagus. The redistribution in energy of free-atom valence levels is studied by means of local-densities-of-states diagrams.

Ellis, D. E.↗
NASA NTRS1978

Collisional excitation of interstellar molecules - Linear molecules CO, CS, OCS, and HC3N

Rates for excitation of CO, CS, OCS, and HC3N by collisions with He atoms and H2 molecules are presented. These have been obtained from extensive theoretical calculations using methods of known reliability. In general, rates necessary for modeling interstellar molecular clouds with kinetic temperatures to 100 K have been included. Methods for fitting these rates in more compact form are discussed.

Green, S.↗
NASA NTRS1979

Many-electron aspects of molecular promotion in ion-atom collisions - Production of core-excited states of Li in Li/+/-He collisions

Production of core-excited autoionizing states of neutral Li having configurations of the form 1snln(prime)l(prime) has been observed over the impact-energy range from 10-50 keV. Although the results for production of all such states is remarkably consistent with a quasi-molecular-excitation model proposed by Stolterfoht and Leithaeuser (1976), production of individual lines in the observed spectra exhibits collision-velocity dependencies indicative of considerably more complex processes, including processes which appear to be inherently two-electron in nature. Excitation functions are presented for (1s2s/2/)/2/S, 1s(2s2p/3/P)/2/P, 1s(2s2p/1/P)/2/P, and (1s2p/2/)/2/D core-excited state of Li and for total core excitation.

Elston, S. B.↗
NASA NTRS1981

NASA progress in aircraft noise prediction

Langley Research Center efforts to develop a methodology for predicting the effective perceived noise level (EPNL) produced by jet-powered CTOL aircraft to an accuracy of + or - 1.5 dB are summarized with emphasis on the aircraft noise prediction program (ANOPP) which contains a complete set of prediction methods for CTOL aircraft including propulsion system noise sources, aerodynamic or airframe noise sources, forward speed effects, a layered atmospheric model with molecular absorption, ground impedance effects including excess ground attenuation, and a received noise contouring capability. The present state of ANOPP is described and its accuracy and applicability to the preliminary aircraft design process is assessed. Areas are indicated where further theoretical and experimental research on noise prediction are needed. Topics covered include the elements of the noise prediction problem which are incorporated in ANOPP, results of comparisons of ANOPP calculations with measured noise levels, and progress toward treating noise as a design constraint in aircraft system studies.

Raney, J. P.↗
NASA NTRS1981

Mean excitation energy for molecules of hydrogen and carbon

The Gordon-Kim electron gas model of molecular bonding is used to calculate correction factors for the Bragg rule for molecules of hydrogen and carbon. General rules for molecular mean excitation energies are obtained that agree to about 4% with experimental values.

Wilson, J. W.↗