dataesr/scientific-paragraphs-categorization huggingface dataset:
Conservation of initial interface contacts We computed interface contacts along the MD trajectories in each complex, as explained in the Material and Method section. Interface contacts are computed for each snapshot taken at every 1 ns; we then compute the fraction of initial contacts that is preserved during simulation time. As shown in Figure  3 , the stability of contacts is variable across different protein-protein complexes. The ubiquitin/ubiquitin ligase complex 2OOB, which has the smallest interface in our data set (ΔASA = 808 Å 2 ) has a very stable interface, with about 90% of initial contacts preserved during the 300 ns of simulation. The SH3 domain complex 1GCQ (medium size interface, ΔASA = 1,207 Å 2 ) also has a very stable interface, with about 80% of initial contacts preserved.
Comparison of interface contacts dynamics with mutation data We compared our results on interface contacts dynamics with available data for binding affinity changes upon mutations from the SKEMPI v2. 0 database  (Jankauskaitė et al. , 2019). Four of the studied complexes were present in SKEMPI, for a total of 82 experimental measures of binding affinity change. The comparison of binding affinity changes with the involvement of residues in interface substates is shown in Supplementary Figure  S22. We observed that interface hotspots are exclusively residues with high recurrence index (see Eq. 5), i. e. , residues that are part of the interface in all clusters. Concerning variance of contact frequencies, hotspots span a wide range of maximum variance (see Eq. 4), meaning that they can be involved in contacts that have different frequencies between clusters.
Funding This project/research has received funding from the  European Union 's  Horizon 2020 Framework Programme for Research and Innovation  under the  Specific Grant  Agreement No. 720270  ( Human Brain  Project  SGA1 ), the  Specific Grant  Agreement No. 785907  ( Human Brain  Project  SGA2 ) and the  ANR  " Future Investments in Bioinformatics" program  [through the project  MAPPING  ( ANR-11-BINF-0003 )]. All-atom MD simulations were performed thanks to GENCI allocation on the CINES supercomputer OCCIGEN (Grant  2017-A0020707585  and Grant  2018-A0040710357 ).
Properties of the PE Particles The type of MP used in this study was polyethylene (PE). The density of the PE is between 0. 88 and 0. 96  (Rillig et al. , 2017; Hüffer et al. , 2019; O'Connor et al. , 2019). The PE grains between 200-500 µm were set apart by using the sieves. The grain sizes of this PE were measured by Zeiss Primostar optical microscopy and ZEN 2. 6 Primostar software. The grain size statistics and the histogram of the used PE particles are given in Table  1  and Figure  1 , respectively. Approximately, 7. 5% of the grains were smaller and 3. 5% of the grains were higher than the used sieve gap sizes which were a minimum of 200 µm and a maximum of 500 µm. Scanning electron microscopy (SEM) was used to identify the shape, and the surface morphology of the PE particles was irregular and rough, so they can be called fragments (Figure  2 ).
Here, even if ZnO seed layers have not been specifically studied, we can guess that the seed layer deposited on the YAG:Ce coating is rougher than the layer covering the smooth silica substrate. Hence, it would offer more nucleation sites for ZnO NWs  [49] , leading to a higher density of more vertical, shorter and thinner NWs. From SEM images and using ImageJ software, we assessed the area fraction of the coatings occupied by ZnO NWs. Since NWs tend to be vertical, this area fraction may be assimilated to the volume fraction. The analysis of several images led to an area fraction occupied by ZnO NWs that comprised between 40 and 50% of the coatings. This could have an important impact on the optical properties of the nanostructured coatings, as discussed in the next part. An example of the analyzed image is presented in Figure  S4.
Ding et al. [50] , for example, showed in their study that the aspect of ZnO NW arrays was totally different depending on the substrate used to deposit the ZnO seed layer. This substrate determines the roughness and the thickness of the ZnO seed layer, which has a huge impact on the alignment of ZnO NWs and their density. Here, even if ZnO seed layers have not been specifically studied, we can guess that the seed layer deposited on the YAG:Ce coating is rougher than the layer covering the smooth silica substrate. Hence, it would offer more nucleation sites for ZnO NWs  [49] , leading to a higher density of more vertical, shorter and thinner NWs. From SEM images and using ImageJ software, we assessed the area fraction of the coatings occupied by ZnO NWs. Since NWs tend to be vertical, this area fraction may be assimilated to the volume fraction.
Particle size and zeta potential measurements The z-avg. HD of the QD nanoaggregates suspended in a wide range of ionic strengths and electrolytes in both the absence and presence of SRNOM were quantified by the time-resolved dynamic light scattering (DLS) method using a NanoBrook 90Plus Zeta Particle Size Analyzer (Brookhaven Instruments Corporation, Holtsville, NY). Immediately after mixing, the electrolyte-NOM-QD suspensions were agitated manually for 10 s to achieve a well-mixed and homogeneous suspension for z-avg. HD measurements at a 90° scattering angle. The z-avg. HD measurements data were obtained at 10 s intervals for approximately ~ 11 min to obtain the aggregation kinetics of QDs. The z-avg. HD were reported as average values and included standard deviations. All measurements were conducted at 25 °C.
Aggregation kinetics The quantitative analysis of the aggregation kinetics of QDs was determined by the aggregation rate constant(k 11 ) , that was correlated to the rate of increase of the z-avg. HDs (dd z-h (t)) of the aggregates with time t measured by DLS, and k 11 , which is expressed as follows  [105, [131] [132] [133] : where, N o is the initial particle concentration. The aggregation rate was computed using a linear leastsquares (LLS) regression analysis of the measured z-avg. HD data during a ~ 11 min aggregation stage  [111]. The aggregation kinetics of the colloidal systems were characterized by the aggregation attachment efficiencies ( ) as a function of the experimental electrolyte types and concentrations, and in both the absence and presence of SRNOM. The attachment efficiency was then computed by normalizing the aggregation rate constant (k 11 ) acquired under reaction-limited aggregation (RLA) regimes to the aggregation rate constant ((k 11 ) fast ) taken under the dif- fusion limited aggregation (DLA) regimes and , which is expressed as follows  [105, 131, 132] : The RLA and DLA regimes take place at ion concentrations below and above the CCC, respectively.
Statistical Analyses All results are shown as means with standard deviation. Statistical analyses were performed using OriginPro 8 (OriginLab Corporation, Northampton, MA, USA) and R software (v 3. 4. 4, R Foundation for Statistical Computing, Vienna, Austria). The data were subjected to the analysis of variance, and the means were compared by a post-hoc test (Tukey HSD). Differences were considered to be significant at p < 0. 05. Errors of the GAB parameters obtained from the water sorption isotherms were estimated from the fit analysis.
After four hours, only a weak siRNA release was observed when using C 14 TC 12. However, in the case of C 8' TC 12 a complete release of siRNA was reached already after 30 minutes (Figure  5 ). These results are consistent with the data obtained by 1 H NMR experiments. As explained previously, a complete conversion to the neutral triazole is not crucial for complete siRNA release. The concentration of residual triazolium only needs to decrease below the CAC, while the conversion of the triazolium into triazole lowers the N/P ratio, which also contributes to siRNA release. SiRNA complexation and release were further studied by a fluorescence displacement assay with ethidium bromide (EthBr). The dye shows high fluorescence emission at 590 nm upon intercalation into siRNA. The addition of an siRNA complexing agent leads to a decrease of the emission due to the expulsion of EthBr.
Acknowledgements We thank the  French Ministère de l'Europe et des Affaires étrangères (MEAE)  and the  French Ministère de l'Enseignement supérieur, de la Recherche et de l'Innovation (MESRI)  for a Partenariat Hubert Curien (PHC Procope  42522SH ). S. H. and M. v. D. thank the  DAAD (German Academic Exchange Service)  for a PPP mobility grant. M. v. D. acknowledges support by the  European Union  ( ERCstg 802428 ''SUPRANET' '). S. U. thanks the  ANR  ( ANR-17-CE07-0042-01 ) for funding. We acknowledge the  Montpellier RIO Imaging platform  ( ANR-10-INBS-04 ), member of FranceBioImaging, for access to imaging facilities. Open Access funding enabled and organized by Projekt DEAL.
Dalton Transactions Paper collected at 15 kV in the back-scattered electron (BSE) mode with the help of a silicon drift detector. Standards used for semi-quantitative analyses are pure UO 2 for uranium and oxygen and pure PuO 2 for plutonium, the semi-quantitative analysis method used was previously described by Oudinet et al. 54  2. 3. 2 Laser granulometry. The particle size distribution of powders was measured using a SPRAYTEC MALVERN. Precipitate analysis was carried out in a liquid cell under mechanical agitation, on a suspension sample taken directly in the vortex (1 mL) at the end of the aging time. For oxide samples, a fraction of the powder (5 mg) is placed under ultrasound for about 10 minutes and then diluted in 100 mL of water with a drop of dispersant (Dolapix CE 64). The curves resulting from the merging of several data sets were recorded for each sample.
Acknowledgements The authors gratefully thank  R. Vauchy  and  L. Burylo  for the powder XRD experiment,  G. Jouan ,  J-R. Sevilla , and  M. Vandewalle  for SEM images,  A. Quemet  for ICP analyses,  V. Brethenoux ,  J. Hennuyer  and  N. Djelal  for TGA-DSC analyses and  P. Devaux  for help with the lab equipment. Chevreul Institute  ( FR 2638 ),  Ministère de l'Enseignement Supérieur, de la Recherche et de l'Innovation, Hauts-de-France Region  and  FEDER  are acknowledged for partially supporting and funding this work.
XLPE-SiO 2 and SiO 2 SiO 2 interfaces are critical elements in predicting the filler reinforcing effect. The mechanical properties are correlated with the theoretical predictions of Pukanszky's model. The structural characteristics of nanocomposites have been studied by Fourier transform infrared spectroscopy (FTIR), X-Ray Diffraction (XRD), and Differential Scanning Calorimetry (DSC). Atomic Force Microscopy (AFM) and Transmission Electron Microscopy (TEM) data indicated the dispersion of fumed SiO 2 and the interactions of the SiO 2 network in SiO 2 /XLPE nanocomposites.
Unfortunately, only a handful of works correlate theoretical modeling with the physical properties of XLPE based materials for cable insulation. By this present work, we recognized the importance of synergy between the theory and the experiments in XLPE based materials, and this work will be a breakthrough for such studies in XLPE materials for cable insulations. financial support given to the MAGMA project via the "Fonds Européen de Développement Régional" (FEDER). Allisson Saiter-Fourcin and Bindu Patanair are also acknowledged for Emmanuel Cadel and Fabien Cuvilly. Jince Thomas acknowledges to Mahatma Gandhi University for a university junior research fellowship.
Thus, BSA conformation and stability were investigated in 1:2:n ChCl:Glyc:H 2 O using small-angle neutron scattering (SANS), fluorescence spectroscopy, and temperature-dependent CD. The behavior of the proteins in the neat DESs and in an aqueous buffer (10 mM, pH 7 sodium phosphate buffer, herein referred to as the native state) provides the baseline comparisons to the results presented here. Notably, the residual water content was measured at ca. 0. 37 wt % H 2 O (n = 0. 065) in 1:2 ChCl:Glyc and 0. 24 wt % H 2 O (n = 0. 034) in 1:2 ChCl:Urea. 7] [58]  Thus, we refer to these as neat DESs. The equivalences of the water content in wt % and mol % are presented in Table  S1. For simplicity and due to the similarity in the hydration levels between the two DESs systems, we will use the water contents of the 1:2:n ChCl:Glyc:H 2 O system to label the data throughout the article unless otherwise stated.
■ RESULTS Nonlinear Structural Transitions. Initially, the solvation environment of the aromatic amino acids was investigated using UV-vis spectroscopy. To extract detailed information about the environment of the protein chromophores (e. g. , solvent exposure), the second-derivative UV-vis spectra (d 2 Abs/dλ 2 ) were calculated to resolve the changes in the signal of the peak centered at ca. 280 nm, from which the contributions of the tyrosine (Tyr, ca. 285 nm) and tryptophan (Trp, ca. 295 nm) sides chains can be discerned. 59 Thus, the Tyr peak position (λ d 2 AbsTyr ) and the ratio between the amplitudes of the Tyr and Trp peaks (d 2 Abs Tyr /d 2 Abs Trp ) were determined. These data and results are presented in Figure  1. The full UV-vis absorption spectra for the different systems are presented in Figure  S1.
59 To study the origin of those variations, the secondary structure of the proteins was investigated using far-UV CD measurements. The resulting CD spectra were analyzed to determine the population of each secondary structure motif in the protein using the software BeStSel in the wavelength range between 200 and 250 nm. 60 The results are presented in Figure  2. The proteins investigated provide a detailed comparison of the impact of DES hydration on specific folding motifs. In the native state, BSA is predominantly populated by α-helices with no β-sheet content,  61  IgG folds into β-sheets with marginal amounts of α-helices,  62  and Lyz contains populations of both ordered motifs (Tables  S3-S5 ). 63 Our results confirm that the hydration of the DESs induces changes in the secondary structure of the proteins, as observed in the spectral features of the CD data.
93 Reduced data were analyzed using the indirect Fourier transform method implemented in the GNOM software. 71 CD measurements were performed on a Jasco J-715, and spectra were analyzed using BeStSel. 60 Temperaturedependent CD data were collected using a JASCO J-1100 equipped with a Peltier sample stage. UV-vis spectroscopy measurements were performed on a Varian Cary 50 UV-Vis Spectrometer and a JASCO V-770 UV-vis/NIR Spectrophotometer. Fluorescence spectroscopy measurements were performed on a Cary Eclipse fluorescence spectrometer. Data are openly available at DOI:10. 5281/zenodo. 6341232 and 10. 5291/ILL-DATA. 8-03-1049. 93 ASSOCIATED CONTENT * sı Supporting Information.
Mn NMR = 10 250 g. mol -1 , Mn SEC = 12 400 g. mol -1 , Ð = 1. 7, yield: 94 %. The separation was achieved on three Tosoh TSK gel columns (300 × 7. 8 mm) G5000 HXL, G6000 HXL and a Multipore HXL with exclusion limits from 500 to 40 000 000 g/mol, at flow rate of 1 mL/min. The injected volume is 100 µL. Molar masses were evaluated with polyisoprene standards calibration. Data were processed with Astra software from Wyatt. Differential scanning calorimetry (DSC) measurements of rubber samples (≈10 mg) were performed using a DSC Q100 LN2 apparatus from TA Instruments with a heating and cooling ramp of 10 °C. min -1. The samples were first heated from 25 °C to 80 °C and held at 80 °C for 10 min in order to eliminate the residual solvent, then cooled to -150 °C and finally heated to 200 °C. The analyses were carried out in a helium atmosphere with aluminum pans.
The sample was then heated with a rate of 20 °C min -1. Once the final temperature is reached, the plateau was held for 10 min. Burning gas, i. e. , H 2 O (m/z = 18), CO (m/z = 28), and CO 2 (m/z = 44) were monitored by mass spectra (QGA Hiden Analytical). Residual acidity and microporosity were measured using the same protocol as previously described. DFT calculations (step 0-3): All DFT calculations were performed using the Vienna Ab Initio Simulation Package (VASP, version 5. 4. 1). 31 32 The PBE functional based on the generalized gradient approximation was chosen for the exchange-correlation energy, considering a compromise between accuracy and computational speed. A Plane-wave basis set combined with the projected augmented wave (PAW) method was used to describe the valence electrons and valence-core interactions.
The kinetic energy cutoff of the plane wave basis set was set to 500 eV after having clarified its relevance. Gaussian smearing of the population of partial occupancies with a width of 0. 1 eV was used during iterative diagonalization of the Kohn-Sham Hamiltonian. For each iteration, the threshold for energy convergence was set to 10 -5 eV. The criterion for geometry convergence was assumed to be reached as a force resultant on every atom was lower than 0. 05 eV/Å. Brillouin zone sampling was restricted to the G (Gamma) point due to the large size of the used unit cell. The as-optimized ZSM-5 unit cell is orthogonal with the following lattice parameters: a= 20. 241 Å, b= 20. 015 Å, and c=13. 439 Å using an all-silica MFI structure as starting model. Such unit cell parameters agree with previous DFT studies and experimental data for stabilized ZSM-5 samples.
Acknowledgments: The authors acknowledge financial support from the  European Union (ERDF)  and  "Région Nouvelle Aquitaine". A. Beuque ,  H. Hao ,  A. Sachse ,  E. Berrier ,  J. P. Paul ,  N. Batalha , and L. Pinard thank the  European Union 's  Horizon 2020 research and innovation program  for its funding under grant agreement No  814548. This publication only reflects the author's views, and neither Agency nor the Commission is responsible for any use that may be made of the information contained therein.
For differentiation studies, after 4 days of culture, the growth medium (DMEM medium supplemented with 10% fetal bovine serum and 1% penicillin/streptomycin) was replaced by 1 mL of differentiation medium (DMEM supplemented with 2% donor equine serum, 1% penicillin/streptomycin). After 7 additional days, gel fixation was performed as described above. Staining of myosin heavy chain was performed with MF-20 hybridoma mouse IgG2B primary antibody and Alexa Fluor 546 goat anti-mouse IgG2B secondary antibody (Invitrogen, Waltham, MA, USA). Gels were imaged with a fluorescence microscope (Axio Imager D. 1, Zeiss, Jena, Germany) and processed using Image J software (Version 2. 1. 0/1. 53c).
II. MODELLING A. Microstructure and Brillouin zone Corundum structure α-phase Ga 2 O 3 has a R3c crystal symmetry. 31 Distinguished from the monoclinic structure of β-phase Ga 2 O 3 , the rhombohedral corundum structure α-Ga 2 O 3 has an only octahedral coordinated Ga 3+ ion, and two-thirds of the octahedral sites are hold by the Ga 3+ ion,  32  while each Ga atom shared one face and three edges with adjacent octahedra. 31, 32 The oxygen atoms display close to the hexagonal arrangement. 31, 32 In this study, conventional and primitive unit cell structures are visualized utilizing VESTA software,  33  as shown in Figs. 1(a  Brillouin zone (BZ) and subsequent high symmetry directions are determined according to the method provided by Wahyu and Stefano et al. 34  For corundum structure α-Ga 2 O 3 , the corresponding rhombohedral (RHL, hR)-type Brillouin zone and high symmetry k-point paths are selected in this study.
Brillouin zone and high symmetry paths of α-Ga 2 O 3 can also be visualized using XCrySDen software. 35 For the R3c symmetry structure, the coordinates of symmetry points and the high symmetry paths in the first Brillouin zone are Γ-L-B1|B-Z-Γ-X|Q-F-P1-Z|L-P, as illustrated in Fig. 1(c ).
B. Computational details In this article, first-principles density functional calculations (DFT) are carried out using Quantum ESPRESSO software package. 36, 37 Phonopy software package is used to compute harmonic phonon properties based on the finite displacement method. 25 The anharmonic force constant is calculated from the thirdorder. py code. Finally, the lattice thermal conductivity of α-Ga 2 O 3 is obtained by solving the linearized phonon Boltzmann transport equation using an iterative procedure as implemented in ShengBTE software package. 38, 39 As a comparison, we also calculate the lattice thermal conductivity of β-Ga 2 O 3 using the same method, and there is good agreement with experimental results. 22 irst of all, for the DFT calculations, the plane-wave-based algorithm and the projector-augmented wave method are employed together with Perdew-Burke-Ernzerhof exchange correlation functional.
For better convergence, the system total energy convergence criterion is setup to be 10 -12 eV. We selected Ga. pbesol-dn-kjpaw_psl. 0. 2. UPF and O. pbesol-n-kjpaw_psl. 0. 1. UPF as implemented pseudopotentials files from Quantum ESPRESSO pseudopotentials library. 36, 37 Phonon dynamics properties are investigated based on the density functional perturbation theory. 40 Born effective charges and dielectric tensor are obtained from the phonon dynamics calculation. Longitudinal and transverse optical phonon (LO-TO) splitting at the Γ point is also examined in this study. The phonon dispersion curve and projected density of states of α-Ga 2 O 3 are obtained from self-consistent energy calculations using software Phonopy interface with Quantum ESPRESSO package. We adopted a 2 × 2 × 2 supercell structure, and each supercell structure includes 80 atoms.
Five displaced supercell structures are constructed using Phonopy package where the BZ is sampled by 4 × 4 × 4 k-point grids. Second-order force constants (IFCs) are evaluated in combining Phonopy package with the Quantum ESPRESSO phonon dynamic calculation. The presence of third-order anharmonic IFCs leads to the appearance of scattering as a result of three-phonon interactions, and their values were obtained in combining the self-consistent field calculation using thirdorder. py code with Quantum ESPRESSO package. Considering the third nearest-neighbor interaction, 152 supercell structure configurations are created and tested with thirdorder. py code. Self-constant energy calculation is implemented based on the created supercell structure using Quantum ESPRESSO package. For higher calculation efficiency while maintaining the computational precision, we use "K_POINTS gamma" mesh instead of "K_POINTS automatic" mesh in the first Brillouin zone when carrying self-consistent computation.
3 °C (Fig. S1d, e ). Deconvolution of the CD spectra showed 38. 6% αhelix and 15. 8% β-strand elements (Fig. S1d ). SPACA6 has two domains: a four-helix bundle and an Ig-like β-sandwich. The SPACA6 ectodomain was crystallized using a random matrix microseeding approach  38  , yielding a 2. 2-Å resolution dataset (Table  1  and Fig. S3 ). The structure was determined using a combination of fragment-based molecular replacement and SAD phasing data from bromide soaks (Table  1  and Fig. S4 ), with the final refined model consisting of residues 27-246. At the time of structure determination, there were no experimental or AlphaFold structures available. The SPACA6 ectodomain, with dimensions of 20 Å × 20 Å × 85 Å, is made up of seven helices and nine β-strands and adopts an elongated tertiary fold stabilized by six disulfide bonds (Fig.