20 research outputs found

    Top, Watson–Crick G/U (wobble) basepair with water molecules (W) in its SGP and DGP

    No full text
    <p><b>Copyright information:</b></p><p>Taken from "Structural and evolutionary classification of G/U wobble basepairs in the ribosome"</p><p>Nucleic Acids Research 2006;34(5):1326-1341.</p><p>Published online 6 Mar 2006</p><p>PMCID:PMC1390688.</p><p>© The Author 2006. Published by Oxford University Press. All rights reserved</p> The angles formed between the C1′–C1′ axis and the glycosidic bonds show the asymmetry of this basepair compared with the classical WC basepairs. Bottom, the isosteric A/C basepair. Produced by ChemDraw (CambridgeSoft Corporation)

    Additional file 1: of Health in Yemen: losing ground in war time

    No full text
    Table S1. Data sources and their use in “Health in Yemen: losing ground in war time”. (DOCX 17 kb

    Additional file 5: of Health in Yemen: losing ground in war time

    No full text
    [A] Maps of maternal and child health indicators' estimates in 2016; [B] percent change from 2013 and 2016; [C] estimates in 2013, 2014, 2015, and 2016. In panel [C], the boxes indicate the 25th, 50th, and 75th percentile across all governorates, while the lines indicate the full range across governorates and the dots indicate national-level estimates. (DOCX 1389 kb

    Additional file 2: of Health in Yemen: losing ground in war time

    No full text
    Figure S1. Proportion of total airstrikes in [A] 2015 and [B] 2016, and airstrikes per 1000 population in [C] 2015 and [D] 2016 in Yemen, Figure S2. Change in population due to internally displaced persons from [A] 2013–2015 and [B] 2015–2016 in Yemen. Figure S3. Percent change in [A] severe food insecurity, [B] wheat flour price, [C] wealth index, 2013–2016 in Yemen. Figure S4. Percent change in access to [A] untreated water sources based on SDI, [B] unimproved toilets based on SDI, 2013–2016 in Yemen. (DOCX 1629 kb

    Additional file 4: of Health in Yemen: losing ground in war time

    No full text
    Estimates of maternal and child health indicators and their 95% confidence intervals, 2013–2016, and percent change from 2013 to 2016 by governorate, Yemen. (DOCX 80 kb

    Leading RNA Tertiary Interactions:  Structures, Energies, and Water Insertion of A-Minor and P-Interactions. A Quantum Chemical View

    No full text
    Complex molecular shapes of ribosomal RNA molecules are stabilized by recurrent types of tertiary interactions involving highly specific and conserved non-Watson−Crick base pairs, triplets, and quartets. We analyzed the intrinsic structure and stability of the P-motif and the four basic types of A-minor interactions (types I, II, III, and 0), which represent the most prominent RNA tertiary interaction patterns refined in the course of evolution. In the studied interactions, the electron correlation component of the stabilization usually exceeds the Hartree−Fock (HF) term, leading to a strikingly different balance of forces as compared to standard base pairing stabilized primarily by the HF term. In other words, the A-minor and P-interactions are considerably more influenced by the dispersion energy as compared to canonical base pairs, which makes them particularly suitable to zip the folded RNA structures that are substantially hydrated even in their interior. Continuum solvent COSMO calculations confirm that the stability of the canonical GC base pair is affected (reduced) by the continuum solvent screening considerably more than the stability of the A-minor interaction. Among the studied systems, the strong A-minor II and weak A-minor III interactions require water molecules to stabilize the experimental geometry. Gas-phase optimization of the canonical A-minor II A/CG triplet without water results in a geometry that is clearly inconsistent with the RNA structure. The gas-phase structure of the P-interaction and the most stable A-minor I interaction nicely agrees with the geometries occurring in the ribosome. A-minor I can also adopt an alternative water-mediated substate rather often observed in X-ray and molecular dynamics studies. The A-minor I water bridge, however, does not appear to stabilize the tertiary contact, and its role is to provide structural flexibility to this binding pattern within the context of the RNA structure. Interestingly, the insertion of a polar water molecule in the A-minor I A/CG tertiary contact occurring in the A/C tertiary pair is stabilized primarily by the HF (electrostatic) interaction energy, while the dispersion-controlled A/G contact remains firmly bound. Thus, the intrinsic balance of forces as revealed by quantum mechanics (QM) calculations nicely correlates with many behavioral aspects of the studied interactions inside RNA. The comparison of interaction energies computed using quantum chemistry and an AMBER force field reveals that common molecular mechanics calculations perform rather well, except that the strength of the P-interaction is modestly overestimated. We also briefly discuss the non-negligible methodological differences when evaluating simple base−base nucleic acids base pairs and the complex RNA tertiary base pairing patterns using QM procedures
    corecore