dataesr/scientific-paragraphs-categorization huggingface dataset:
Conclusion We demonstrate that in-depth analysis of mobility properties was possible by using our home-made program that allowed the accurate detecting of low conformer families. Since our procedure is based on peak detection by Driftscope software, we carefully validated the correctness of Driftscope peak detection, annotation, and quantification by using Gaussian fitting of raw data. This procedure allowed revealing the plasticity of PrP ARQ with demonstration that PrP ARQ and mutants are represented by at least three conformer families with mobility profiles that can be used to differentiate them. Our data also demonstrate that PrPs display a strong plasticity borne by the two domains and strongly influenced by the 103-124 hydrophobic region. While pH has a marginal effect on conformational landscape, protein concentration can affect the general conformational landscape at low protein concentration.
Reference samples including ferrihydrite (two-line), goethite, Fe(III) citrate (powder) and Fe(III) adsorbed on CA coated kaolinite were used for the EXAFS experiments. Sorption samples (paste form) were selected from kaolinite-Fe(III) system (S0) without CA and kaolinite-Fe(III)-CA systems with various Fe/CA molar ratios (2:1, S3; 1:1, S4; 1:2, S5; 1:4, S6; 1:20, S9). All samples were sealed in thin plastic sample holders using Kapton tape for spectra collection in the fluorescence mode. Fe foil was used for energy calibration at 7112 eV at the three beamlines, and multiple scans (2~6) were conducted for each sample based on the spectra quality. All the Fe EXAFS spectra were processed using Athena and Artemis  57. Detailed information on data analysis was described in the SI. Fe L 3,2 -edge XANES spectroscopy.
Acknowledgements We thank  Dr. Wei Li  at  Nanjing University  and  Dr. Ning Chen  at  CLS  for their help with EXAFS measurements. This research was supported by  Australian Research Council Discovery-Project  ( DP140100323 ). EXAFS and Q-XANES experiments were performed at X11A beamline at the National Synchrotron Light Source and HXAM/SGM/SXRMB beamlines at the  Canadian Light Source , respectively. The former is supported by the  U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences , under contract no. DE-AC02-98CH10886 , and the latter by the  Natural Sciences and Engineering Research Council of Canada , the  National Research Council of Canada , the  Canadian Institutes of Health Research , the  Province of Saskatchewan, Western Economic Diversification Canada , and the  University of Saskatchewan.
The FT-IR spectra showed a characteristic band at 2220 cm -1 , which can be assigned to the absorption frequency of the cyano groups. In line with earlier observations, 9,10 complex 1 was found to be luminescent with an emission maximum at 445 nm (DMF, λ ex = 335 nm, Fig. S15 † ). Previously, we had investigated the magnetism of dinuclear Co clathrochelates with pendent carboxylic acid groups using the Evans method. The data suggested that the Co(II) centers have a high spin configuration. For complex 2, we have now performed a more detailed analysis using a superconducting quantum interference device (SQUID) magnetometer. A plot of the magnetic susceptibility vs. temperature reveals an increase of susceptibility as temperature decreases and a broad maximum around 87 K below which a significant decrease of the susceptibility occurs (Fig.
2 ). Given that the pair of cobalt ions are well separated from other magnetic ions, the inter-cluster interaction can be neglected and the Hamiltonian of the system can be written simply as H = -2J•S 1 •S 2 , where S 1 and S 2 are spins of two cobalt ions that form a pair and J is the intra-cluster exchange interaction. The room temperature value of the effective moment per Co ion reaches 5. 0µ B , close to the theoretically maximum value for a high-spin cobalt(II) state with L = 3 orbital momentum included. The data has been analyzed using MagSaki software  13  which takes into account the magnetic exchange Fig. 2  The magnetic susceptibility and the effective magnetic moment of complex 2 as a function of temperature as determined by SQUID measurements. coupling J, spin-orbit coupling λ, an orbital reduction factor κ and the axial-splitting parameter Δ.
As a result, the Ag(2) ions links two interpenetrating CPs of the stoichiometry [Ag (5)] and the utp topology (widespread among 3-coordinated CP nets)  19  to form a three-dimensional net. A topological analysis of the resulting architecture by means of the ToposPro package  20  revealed that the net has a point symbol (8•10 2 )(8 2 •10 4 )(8 2 •10)(8 3 •10 3 ). To the best of our knowledge, such a network topology has not been observed in crystals before. The structure was deposited to the Topos TTD collection under the abbreviation epf1. An intriguing structural feature of 13 is that all eight-and ten-membered circuits of the nodes are crossed by other rings, resulting in self-catenation (Fig. S20  and S21 †). Self-catenated structures are single networks with regions in which chains from the same net pass through the smallest topological circuits in a fashion similar to that of interpenetrated systems.
The observation of self-catenation in 13 is unusual because most of reported self-catenated nets are constructed from flexible ligands. 21 The catenation in 13 is very dense from a topological point of view: the eight-membered rings are crossed by 42 other rings and the ten-membered rings are crossed by at least 57 other rings. The topological density of the net can be given as TD 10 = 3127, which is the number of nodes within the first 10 coordination spheres of a given node. According to the RCSR database, 17 this value represents the highest topological density among all known 3,3,4,4-coordinated nets, and is almost as high as TD 10 = 3245 for a recently published 3,4-coordinated mhq-z net. 22 Despite the high topological density, CP 13 displays a very large solventaccessible volume of 53% according to calculations with Mercury.
Materials and general procedures Clathrochelate 6 and 2,6-diformyl-4-tert-butylphenol dioxime ligand (L1) were synthetized according to literature. 10,11 1    and  13  C NMR spectra were obtained on a Bruker Avance III ( 1 H: 400 MHz,  13  C: 100 MHz). 1 H and  13  C chemical shifts are reported in parts per million δ ( ppm) referenced to the internal solvent. All spectra were recorded at RT. Electrosprayionisation MS data were acquired on a Q-Tof Ultima mass spectrometer (Waters) operated in the negative ionization mode and data were processed using the MassLynx 4. 1 software. APPI-FT-ICR experiments were performed on a hybrid linear ion trap Fourier transform ion cyclotron resonance mass spectrometer (LTQ FT-ICR MS, Thermo Scientific, Bremen, Germany) equipped with a 10 T superconducting magnet (Oxford Instruments Nanoscience, Abingdon, UK).
Data analysis was carried out using XCalibur software (Thermo Scientific, Bremen, Germany). IR spectra were recorded on a Perkin Elmer Spectrum One Golden Gate FTIR spectrometer. Emission spectra were recorded with a Varian Cary Eclipse spectrometer. Magnetization and magnetic susceptibility measurements were performed with a Quantum Design MPMS-XL 5 T superconducting quantum interference device (SQUID) magnetometer. The powder samples were contained in plastic capsules which were incorporated into two plastic straws as sample holder. The measurements were collected as a function of the applied field of 1 T and temperatures ranging from 5 to 350 K with Zero Field Cooled method (ZFC). Ligand L2. Under inert atmosphere, 2,6-diformyl-4-bromophenol (600 mg, 2. 62 mmol, 1. 0 equiv. ), 4-cyanophenylboronic acid (3.
PCA analysis In order to reveal the main structural or experimental factors that govern the formation of a specific family of self-assembly, a principal component analysis (PCA) was performed. A first PCA is presented in Fig. 3  which considers all samples for which a complete experimental dataset is available (i. e. size from DLS, TEM, SEC,. ). Each self-assembly system is defined by different variables: some of them related to structural factors (hydrophilic fraction, average molecular weight of the different block and of the whole polymer), and others related to experimental measured data (mean size from TEM, PDI, DLS size int or number). The first and second principal components described 40% and 28% of the initial variance. Initial analysis of the results from correlation measurements (see Fig.
Solid-state NMR spectroscopy Solid-state NMR spectra were acquired at 18. 8 and 20. 0 T static magnetic field strengths using 3. 2 mm Bruker Biospin "E-free" probes  (Gor'kov et al. 2007 ). The MAS spinning frequency was set to 17. 5 and 17. 0 kHz for the two fields, respectively. The 2D and 3D spectra were processed with the software TOPSPIN (version 3. 2, Bruker Biospin) with a shifted (2. 0 to 2. 8) squared cosine apodization function and automated baseline correction in the direct dimension. The sample temperature was set to 278 K  (Böckmann et al. 2009). All spectra were analyzed with the software CcpNmr  (Fogh et al. 2002; Stevens et al. 2011; Vranken et al. 2005 ) and referenced to 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). 13 C and 15 N resonance assignments for the NTD were taken from reference  (Wiegand et al.
Acknowledgments This work was supported by the  Swiss National Science Foundation  (Grant  200020_159707  and  200020_146757 ), the  French Agence Nationale de la Recherche  ( ANR-11-BSV8-021-01 ,  ANR-12-BS08-0013-01 ,  ANR-14-CE09-0024B ) and the  ETH Zurich. AB and LT are supported by the CIBLE program 2011 from the  Région Rhône-Alpes.
Physical measurements and instrumentation IR transmission measurements of pressed KBr pellets were recorded at room temperature with a Perkin Elmer Spectrum GX FT-IR system spectrophotometer. Elemental analysis data were collected on an ELEMENTAR Vario Micro Cube. NMR spectra were carried out on a Bruker Ultrashield 500 PLUS spectrometer. Scanning tunneling microscopy. The STM measurements were realized with a homebuilt scanning tunneling microscope. The sample preparation, other than molecule deposition and Ar sputtering, were carried out in ultrahigh vacuum conditions (≈10 -10 mbar). Degassing of the [Tb(thmd) 3 ] 2 bpm compound was performed carefully by heating to 373 K in a ceramic crucible for hours prior to evaporation. The Au(111) single crystal substrate was cleaned with a standard Ar sputtering and annealing process in a separate preparation chamber.
Magnetic measurements. Magnetic susceptibility measurements were collected using a Quantum Design MPMS ® 3 and MPMS-XL SQUID magnetometer. DC susceptibility measurements for all compounds were performed at temperatures ranging from 2 to 300 K, using an applied field of 1 kOe. The AC data were collected using an oscillating magnetic field of 3. 5 Oe. All data were corrected for diamagnetic contributions from the eicosane and core diamagnetism, estimated using Pascal's constants  [31]. Low temperature (0. 03-5 K) magnetization measurements were performed on single crystals using a micro-SQUID apparatus at different sweep rates between 0. 280 and 0. 002 T s -1  [32]. The applied field was parallel to the experimentally observed easy axis of magnetization. X-ray data collection and structure solution.
Data collection for all complexes was carried out on a STOE StadiVari 25 diffractometer with a Pilatus300 K detector using GeniX 3D HF micro focus X-ray source (Mo Kα, λ = 0. 71073 Å). The structures were solved by direct methods and refined employing fullmatrix least-squares refinement against F 2 using SHELX2014  [33]  and OLEX2  [34]  packages. H atoms were added at idealized positions on their respective parent atoms. Full crystallographic details can be found in CIF format (see the Cambridge Crystallographic Data Centre database, 1427566, 1419831-1419834). These data can be obtained free of charge via http://www. ccdc. cam. ac. uk/conts/retrieving. html (or from Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB21EZ, UK; fax: (+44)1223-336-033; or deposit@ccdc. cam. ac.
Acknowledgements This work has been supported by " Simple Quantum Operations using Surface-deposited Molecular Magnets" released in the call "Functional Nanostructures " from the  German Baden-Würtemberg Foundation. W. W. and M. R. acknowledge support from the  EU  with the  FP7 FET-Proactive  project  MoQuaS  N. 610449 and with the  AgenceNationale de la Recherche  project  MolQuSpin, N. ANR-13-BS10.
By the use of PFG SE NMR it is possible to determine self-diffusion coefficients of the polyion and counterions that are valuable tools for the evaluation of counterion-polyelectrolyte interactions. 38, 39 Pulsed field gradient spin-echo NMR experiments were then performed at 298. 1 K and, due to the lower sensitivity of NMR experiments, at somewhat higher (four-fold) concentrations than those used in the calorimetric measurements. The obtained self-diffusion coefficients were used to evaluate f for every single counterion species involved in the mixing experiment. The experimental values were compared with f derived from the solution of the Poisson-Boltzmann equation within the cell model of cylindrical symmetry. Finally, using the results of NMR experiments, the calorimetric data from mixing experiments were evaluated through a model thermodynamic analysis which enabled us to determine standard thermodynamic quantities for alkali metal counterions involved in mixing.
Acknowledgements This study was supported by the  Slovenian Research Agency fund (ARRS)  through the Program  0103-0201. The use of instruments at the  NMR Spectroscopy Unit of the Research Infrastructure Centre UL FCCT  while performing preliminary measurements is acknowledged. G. H. was supported by the  National Grant  for young researchers and by Slovene human resources development and scholarship fund. Prof. Dr Vojko Vlachy  ( University of Ljubljana ) is acknowledged for valuable discussion through this work. The authors also thank  Isabelle Correia  ( Laboratoire des Biomolecules ) and  Francois Ribot  ( Laboratoire de la Chimie de la Matiere Condensee de Paris ) for the access to the 500  MHz  and the 300 MHz NMR spectrometers and fruitful discussions.
Computational SraG target search We performed a target search for SraG using the RNAup program from the Vienna package (http://www. tbi. univie. ac. at/RNA/ RNAup. html). The SraG and SraG-S sequences were compared to each annotated E. coli CDS plus 50 nt 5 ′ to include the putative 5 ′ UTR. Predicted sRNA/target pairs were ranked by free energy values, as estimated by RNAup.
ACKNOWLEDGMENTS We are indebted to  D. Gautheret  for comments and suggestions and to  J. Plumbridge  and  K. Tanner  for discussions and critical reading of the manuscript. We thank  C. Chiaruttini  for advice, L20 antibodies, and providing materials to perform the toe-print experiment,  C. Guerrier-Takada  and  M. P. Deutscher  for strains, and  A. J. Carpousis  for PNPase antibodies. The DNA array analysis was performed by the  ArraySud Plateform. This work was supported by the  Centre National de la Recherche Scientifique  ( UPR9073  then  FRE3630  and now  UMR8261 ),  University Paris-Diderot  and  Agence Nationale de la Recherche  (asSUPYCO,  ANR-12-BSV6-0007-03 ), and by the " Initiative d'Excellence" program  from the  French State  (Grant " DYNAMO ,"  ANR-11-LABX-0011 ). Received November 12, 2015; accepted June 24, 2016.
Model description The finite element software COMSOL Multiphysics is used for modeling the heat transfer and melt convection during the Kyropoulos growth of Ti-doped sapphire crystals. The simulation is performed in two steps. First, global modeling is applied to compute the evolution in time of the temperature field in the furnace, as well as the velocity field in the liquid sample. Then, the temperatures carried from the global computations are used as boundary conditions for an axisymmetric local model which includes the crystal, melt, crucible and the surrounding gas. The governing equations of heat transfer and melt convection are: ⎛ ⎝ ⎜ ⎞ ⎠ ⎟ ρ ∂ ∂ + → ⋅∇ = ∇ - ( ) c T t u T k T Q 1 P 2 R ⎡ ⎣ ⎢ ⎢ ⎤ ⎦ ⎥ ⎥ ⎡ ⎣ ⎤ ⎦ ( ) ρ ∂ → ∂ + ( → ⋅∇) → = -∇ + μ∇ → -ρ → β - ( ) u t u u p u g T T 2 2 T 0 In the above equations, ρ, c P , k, p, μ, β T , T, → g and → u are respectively the density, specific heat, thermal conductivity, pressure, dynamic viscosity, thermal expansion coefficient, temperature, gravity vector and the flow velocity.
To obtain better insight into the structural heterogeneity of the P(-)PBS loop suggested by the TRF studies, we implemented a general protocol to directly confront results from MD simulations to TRF data. The 2AP-labeled P(-)PBS segments were re-examined experimentally by combining new streak camera TRF spectroscopy data with the previously determined femtosecond data. This permitted the reconstruction of the fluorescence decay kinetics over 5 and 4 decades of time scales and signal amplitude, respectively. Femtosecond fluorescence anisotropy decay measurements were performed to determine the shortest time scale of local diffusional motion, which was subsequently used as an objective criterion to distinguish between static or dynamic quenching. The interpretation of these experimental results relied on explicit-solvent MD simulations of the same 2AP variant-P(-)PBS constructs and the development of a quantitative approach for geometry characterization.
For each labeled oligonucleotide, the population decay kinetics were measured with the streak camera and appended to the femtosecond decay kinetics previously reported  (17)  according to the procedure described in Supplementary Figure  S1. Accurate fluorescence decay kinetics can thus be reconstructed over 5 decades of time scales and 4 decades of signal amplitude. The quantitative analysis of the reconstructed traces was performed with the Maximum Entropy Method (MEM) (38) using a home-made Matlab routine based on the work of Esposito et al. (39) , with very good agreement with previous independent analyses of femtosecond  (17)  and picosecond  (18)  data. Here, the MEM yielded a least-biased Laplace transform of the entire experimental decay curves, that is the fully-resolved distribution of 2AP fluorescence lifetimes characterizing the distribution of oligonucleotide structures in solution and their dynamics on the sub-10 ns time-scale.
, while it is nonstacked and less buried inside the loop for the other structures. These multiple structures were chosen as initial starting points in order to force an increased coverage of conformational space. Although NMR structure families themselves are unlikely to define a complete ensemble of structures, they are likely to represent more probable structures. To position the 2AP in the initial structures, common heavy atom positions were retained from the experimental structures and the remaining heavy atoms were placed using the tools present in the CHARMM program  (42). The CHARMM all-atom nucleic acid force field CHARMM27  (43)  was used for all calculations. The topology and parameters for the 2AP moiety were constructed based on similarity to groups and parameters existing in the CHARMM27 all-atom nucleic acid force field  (43)  and were optimized by quantum mechanical calculations.
FUNDING Université de Strasbourg ;  Centre National de la Recherche Scientifique (CNRS) ;  Institut de la Santé et de la Recherche Médicale (INSERM) ;  Agence Nationale de la Recherche  [ FEMTOSTACK , number  ANR-10-BLAN-1529-01 ]. Computing time was provided at the French national computing centers by  GENCI , ( Grand Equipement National de Calcul Intensif ) and the  Meso-center for High Performance Computing  at the  Université de Strasbourg  and supported by the project  EQUIP@MESO. Funding for open access charge were provided by the  Agence Nationale de la Recherche.
Acknowledgments: This work was jointly supported by funding from the  Tunisian Ministry of Higher Education and Scientific Research  and  EU  funding within the framework of the program ALYSSA (ERASMUS-MUNDUS action 2 lot 6). The whole team in charge of this latter program is warmly acknowledged for its financial help. Acknowledgments: This work was jointly supported by funding from the  Tunisian Ministry of Higher Education and Scientific Research  and  EU  funding within the framework of the program ALYSSA (ERASMUS-MUNDUS action 2 lot 6). The whole team in charge of this latter program is warmly acknowledged for its financial help.
Those soy oil-based resins have a strong affinity for natural fibers and form a good fiber-matrix interface as determined by scanning electron microscopy of fractured composites. The reference also stated that these resins can be viewed as candidate replacements for phenol-formaldehyde, urethane, and other petroleum-based binders in particleboard, MDF, OSB, and other panel types. However, no actual test data has been supplied, and no industrial use in wood panel adhesives has actually been reported as yet. Cashew nut shell liquid, mainly composed of cardanol but containing also other compounds (Fig. 4 ), is an interesting candidate for wood-based resins. Its dual nature, phenolic nuclei + unsaturated fatty acid chain, makes a potential natural raw material for the synthesis of waterresistant resins and polymers.
Conclusions The above review is only a representative sample of the ferment of ideas and explosion in research interest and work in green materials, and this is just on products limited to wood and for or from wood. On each subject presented, there are more original articles, the writer only having limited himself to report the more topical and interesting ones to give the reader a view of what is possible and has already been achieved in this field. By necessity, this view is still unavoidably partial, seen the vastness of the field treated. It is only hoped that such synthetic review will show that this is not only a field bound to greatly expand in the future but also that many more applications, products, and ideas are most likely to arise in the future. Funding The numerous findings presented in this review article have been in part funded by the ANR-Agence Nationale de la Recherche (France), LABEX Arbre, European Commission, The Silva-Indunor company.
[99] However,t his approachi ss omewhat arbitrary and requiresavolume database. For theser easons, we did not use the above approaches herein. Another method, which also does not require any experimental data and is implemented in the Gaussian software, that appearst ob el ess arbitrary and of broader scope (it is not ion dependent) is based on the calculation of the volume inside the 0. 001 a. u. isosurface of the electron density. Q iu and coworkers showed there was ag ood agreement for nitraminebased compounds when comparing the experimental densities with those calculated by using predicted volumes at the B3LYP/6-31G(d,p)l evel of theory. [100] They found that larger basis sets gave larger volumes (lowerd ensities) than those of the experimental values. Thisw as in contrast with resultsr eported by Jenkins et al.
Calculation of Enthalpies of Formation The relatively small size of the compounds used in this study coupledw ith the available computer resourcesa llowed us to use highly correlated methods. T herefore, atomization and formationr eactions could be used in this work ands hould both lead to accurate results. However,i sodesmic reactions are still attractiveo wing to their inherentp roperties of compensating for errors regardless of the method used, if precise experimental values are available. The two main databases used for this work were the NIST WebBook of Chemistry  [111]  and the Handbook of Chemistry and Physics. [112].