Supramolecular complex formed by DNA oligonucleotide and thiacalix[4]arene. NMR-spectroscopy and molecular docking

The combination of NMR-spectroscopy and molecular docking was applied to investigate the complexation of thiacalix[4]arene with DNA. We have studied the structure of supramolecular complex formed by palindromic decamer DNA d(GCGTTAACGC)2 and tetrasubstituted at lower rim of p-tert-butyl thiacalix[4]arene in 1,3-alternate conformation. With the help of NMR it is shown that oligonucleotide in solution exists in two states: double-stranded helix (dominant structure in solution) and single-stranded form (minor structure) rolled up in a "hairpin" with equilibrium between them. Both complementary methods, NMR and molecular docking, revealed the formation of molecular complex by thiacalix[4]arene and palindromic decamer DNA. Different possible conformations of the complexes were analyzed by means of molecular docking. We used the experimental constraints in molecular docking to identify the complexes, which were in agreement with the NMR data. © 2014 Elsevier B.V. All rights reserved

Characterization of Three Carbon- and Nitrogen-Rich Particles from Comet 81P/WILD

Comets may sample the early solar system s complement of volatile-forming elements - including C and N - more fully and reliably than do the terrestrial planets or asteroids. Until recently, all elemental analyses of unambiguously cometary material were carried out remotely. The return of the Stardust mission makes it possible to analyze documented material from P81/Wild 2 in the laboratory Wild 2 particles fragmented when they stopped in the aerogel collectors. We have studied three fragments thought to be rich in C and N by using several techniques: FTIR to characterize organic matter; synchrotron-induced x-ray fluorescence (SXRF) to determine Fe and certain element/Fe ratios; SEM to image sample morphology and to detect semiquantitatively Mg, Al, Si, Ca, and Fe; and nuclear reaction analysis (NRA) to measure C, N, O, and Si

Supramolecular complex formed by DNA oligonucleotide and thiacalix[4]arene. NMR-spectroscopy and molecular docking

The combination of NMR-spectroscopy and molecular docking was applied to investigate the complexation of thiacalix[4]arene with DNA. We have studied the structure of supramolecular complex formed by palindromic decamer DNA d(GCGTTAACGC)2 and tetrasubstituted at lower rim of p-tert-butyl thiacalix[4]arene in 1,3-alternate conformation. With the help of NMR it is shown that oligonucleotide in solution exists in two states: double-stranded helix (dominant structure in solution) and single-stranded form (minor structure) rolled up in a "hairpin" with equilibrium between them. Both complementary methods, NMR and molecular docking, revealed the formation of molecular complex by thiacalix[4]arene and palindromic decamer DNA. Different possible conformations of the complexes were analyzed by means of molecular docking. We used the experimental constraints in molecular docking to identify the complexes, which were in agreement with the NMR data. © 2014 Elsevier B.V. All rights reserved

Supramolecular complex formed by DNA oligonucleotide and thiacalix[4]arene. NMR-spectroscopy and molecular docking

The combination of NMR-spectroscopy and molecular docking was applied to investigate the complexation of thiacalix[4]arene with DNA. We have studied the structure of supramolecular complex formed by palindromic decamer DNA d(GCGTTAACGC)2 and tetrasubstituted at lower rim of p-tert-butyl thiacalix[4]arene in 1,3-alternate conformation. With the help of NMR it is shown that oligonucleotide in solution exists in two states: double-stranded helix (dominant structure in solution) and single-stranded form (minor structure) rolled up in a "hairpin" with equilibrium between them. Both complementary methods, NMR and molecular docking, revealed the formation of molecular complex by thiacalix[4]arene and palindromic decamer DNA. Different possible conformations of the complexes were analyzed by means of molecular docking. We used the experimental constraints in molecular docking to identify the complexes, which were in agreement with the NMR data. © 2014 Elsevier B.V. All rights reserved

Supramolecular complex formed by DNA oligonucleotide and thiacalix[4]arene. NMR-spectroscopy and molecular docking

The combination of NMR-spectroscopy and molecular docking was applied to investigate the complexation of thiacalix[4]arene with DNA. We have studied the structure of supramolecular complex formed by palindromic decamer DNA d(GCGTTAACGC)2 and tetrasubstituted at lower rim of p-tert-butyl thiacalix[4]arene in 1,3-alternate conformation. With the help of NMR it is shown that oligonucleotide in solution exists in two states: double-stranded helix (dominant structure in solution) and single-stranded form (minor structure) rolled up in a "hairpin" with equilibrium between them. Both complementary methods, NMR and molecular docking, revealed the formation of molecular complex by thiacalix[4]arene and palindromic decamer DNA. Different possible conformations of the complexes were analyzed by means of molecular docking. We used the experimental constraints in molecular docking to identify the complexes, which were in agreement with the NMR data. © 2014 Elsevier B.V. All rights reserved

Characterization of carbon- and nitrogen-rich particle fragments captured from comet 81P/Wild 2

We studied three Stardust fragments with infrared spectroscopy to characterize organic matter; with synchrotron-induced X-ray fluorescence to determine Fe contents and certain elemental ratios to iron; with scanning electron microscopy (SEM) to image sample morphology and to detect semiquantitatively Mg, Al, Si, Ca, and Fe; and with nuclear reaction analysis (NRA) to measure degrees C, N, O, and Si. A fourth fragment was analyzed by SEM only. Fragment C2054,0,35,21 from track 35 (hereafter C21) is extremely rich in degrees C and contains appreciable concentrations of Mg, Al, and Ca, but little Fe. Fragments C2054,0,35,23 (C23), C2044,0,41 (C41), and C2054,0,35,51,0 (C51), from tracks 35, 41, and 35, respectively, consist largely but not exclusively of aerogel. C23 contains Mg and finely dispersed S, but little Al, Ca or Fe. Pooled CI-normalized elemental ratios for C21, C23, and C41 are as follows: Ti/Fe, 5.0; Cr/Fe, 0.84; Mn/Fe, 0.97; Ni/Fe, 2.4; and Zn/Fe, 31. The enrichments in Ti and Zn may be related to the presence of aerogel. Minimum weight percentages of degrees C and N estimated without correcting for the presence of aerogel are 30 and 0.7 for C21; 2.8 and 0.2 for C23; 1.2 and 0.14 for C41. After corrections for the presence of aerogel containing 1.4 wt% degrees C and 0.02 wt% N, the corresponding results are 37 and 0.85 for C21; and 10 and 1 for C23; and ~1 and ~1, for C41 (The results for C41 have large uncertainties). These weight percentages are larger than or comparable to values for carbonaceous meteorites. degrees C/N atomic ratios without/without aerogel corrections are 51/51 for C21, 17/11 for C23, and 10/~1 for C41. Within the uncertainties these values are within the range for carbonaceous meteorites.The Meteoritics & Planetary Science archives are made available by the Meteoritical Society and the University of Arizona Libraries. Contact [email protected] for further information.Migrated from OJS platform February 202

Elemental compositions of comet 81P/Wild 2 samples collected by Stardust

We measured the elemental compositions of material from 23 particles in aerogel and from residue in seven craters in aluminum foil that was collected during passage of the Stardust spacecraft through the coma of comet 81P/Wild 2. These particles are chemically heterogeneous at the largest size scale analyzed (similar to 180 ng). The mean elemental composition of this Wild 2 material is consistent with the CI meteorite composition, which is thought to represent the bulk composition of the solar system, for the elements Mg, Si, Mn, Fe, and Ni to 35%, and for Ca and Ti to 60%. The elements Cu, Zn, and Ga appear enriched in this Wild 2 material, which suggests that the CI meteorites may not represent the solar system composition for these moderately volatile minor elements