cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.57745/kfbjjm/6glxfk
title: densites_bati_zone_construite.gpkg

description: Densité de bâti et de zone construite
DOI: 10.57745/kfbjjm/0w8pjo
title: legende_densite_bati.sld

description: Légende de la densité de bâti
DOI: 10.57745/kfbjjm/yuleoa
title: legende_densite_zone_construite.sld

description: Légende de la densité de zone construite
DOI: 10.57745/015dkz/2pijky
title: legende_ENAF.sld

description: Légende des espaces naturels agricoles et forestiers (ENAF)
DOI: 10.57745/015dkz/hhg47b
title: espaces_nonArtificialises_decret.gpkg

description: Espaces non artificialisés selon le décret n° 2022-763 du 29 avril 2022
DOI: 10.57745/015dkz/v4f5xu
title: ENAF.gpkg

description: Espaces naturels agricoles et forestiers (ENAF)
DOI: 10.57745/015dkz/zmko47
title: legende_espaces_nonArtificialises_decret.sld

description: Légende des espaces non artificialisés selon le décret n° 2022-763 du 29 avril 2022
DOI: 10.57745/0egtoh/yrgwey
title: legende_enjeux_agronomie_biodiversite.sld

description: Légende des enjeux environnementaux (agronomiques et de biodiversité)
DOI: 10.57745/0egtoh/io6nhv
title: exposition_accroissement_urbain.gpkg

description: Exposition des espaces à l'accroissement urbain
DOI: 10.57745/0egtoh/wtipo2
title: legende_vulnerabilite.sld

description: Légende des zones vulnérables à l'étalement urbain
DOI: 10.57745/0egtoh/a7ca6f
title: legende_exposition_accroissement_urbain.sld

description: Légende de l'exposition des espaces à l'accroissement urbain
DOI: 10.57745/0egtoh/mofxxe
title: enjeux_agronomie_biodiversite.gpkg

description: Enjeux environnementaux (agronomiques et de biodiversité)
DOI: 10.57745/0egtoh/h2hdky
title: zones_vulnerables.gpkg

description: Zones vulnérables à l'étalement urbain
DOI: 10.57745/7pmzha/cdexbu
title: legende_zones_anthropisees_IMS.sld

description: Légende des zones anthropisées fonction de la multifonctionnalité des sols
DOI: 10.57745/7pmzha/2axwsf
title: zones_anthropisees_fonction_IMS.gpkg

description: Zones anthropisées fonction de la multifonctionnalité des sols
DOI: 10.57745/mvupa9/hbig0z
title: legende_indice_fragmentation.sld

description: Légende de l'indice de fragmentation des espaces non artificialisés
DOI: 10.57745/mvupa9/dgsell
title: indice_fragmentation.gpkg

description: Indice de fragmentation des espaces non artificialisés
DOI: 10.57745/gnnjal/gzdply
title: indice_compacite_cantons.gpkg

description: Moyenne de l'indice de compacité par canton
DOI: 10.57745/gnnjal/ikp23w
title: indice_compacite_TU.gpkg

description: Indice de compacité des taches urbaines
DOI: 10.57745/gnnjal/c3zghe
title: legende_indice_compacite_TU.sld

description: Légende de l'indice de compacité des taches urbaines
DOI: 10.57745/gnnjal/ahpwnp
title: legende_indice_compacite_cantons.sld

description: Légende de l'indice de compacité par canton
DOI: 10.57745/kg3tha/hx1mwm
title: legende_coefficient_dispersion.sld

description: Légende du coefficient de dispersion par canton
DOI: 10.57745/kg3tha/bbx5nj
title: coefDisp_cantons.gpkg

description: Coefficient de dispersion par canton
DOI: 10.6084/m9.figshare.20291241
title: Supplementary Material for: No Adverse Effects following Off-Label Magnetic Resonance Imaging in a Patient with Two Deep Brain Stimulation Systems: A Case Report

description: Magnetic resonance imaging (MRI) in patients with implanted deep brain stimulation (DBS) systems is subject to strict guidelines in order to ensure patient safety. Criteria include limits on the number of implanted leads. Here, we describe the case of a 29-year-old patient with generalized dystonia implanted with 4 DBS electrodes and 2 implantable pulse generators, who had an off-label spinal MRI without regard for manufacturer guidance yet suffered no adverse effects. This suggests that manufacturer guidelines might be overly restrictive with regards to limits on implanted DBS hardware. Further research in this area is needed to widen access to this fundamental imaging modality for patients with DBS.
DOI: 10.6084/m9.figshare.20291262.v1
title: Supplementary Material for: Normative Data of Mini-Mental State Examination, Montreal Cognitive Assessment, and Alzheimer’s Disease Assessment Scale-Cognitive Subscale of Community-Dwelling Older Adults in Taiwan

description: <b><i>Introduction:</i></b> Appropriate tools and references are essential for evaluating individuals’ cognitive levels. This study validated the Taiwan version of the Alzheimer’s Disease Assessment Scale-Cognitive subscale (ADAS-cog) and provided normative data for the Mini-Mental State Examination (MMSE), the Montreal Cognitive Assessment (MoCA), and ADAS-cog in community-dwelling older adults. <b><i>Methods:</i></b> MMSE, MoCA, and ADAS-cog were administered to 150 nondemented healthy adults aged 55–85 years during 2018–2020 as part of the Northeastern Taiwan Community Medicine Research Cohort. ADAS-cog was translated from the original English version to traditional Chinese with cultural and language considerations in Taiwan. Cronbach’s alpha (α) tested the reliability of ADAS-cog, and Pearson correlations examined its external validity using MMSE and MoCA as comparisons. Normative data were generated and stratified by age and education, and the one-way analysis of variance compared scores between age and education groups. Another 20 hospital-acquired participants with cognitive impairment joined the 150 healthy participants. Comparisons in the Clinical Dementia Rating (CDR) tiers tested the discriminability of the tests for different cognitive levels. The area under the receiver operating characteristic curve (AUROC) analyzed the power of ADAS-cog in predicting CDR 0.5 from CDR 0. <b><i>Results:</i></b> The Taiwan version of ADAS-cog had fair reliability between items (α = 0.727) and good correlations to MMSE (<i>r</i> = −0.673, <i>p</i> &lt; 0.001) and MoCA (<i>r</i> = −0.746, <i>p</i> &lt; 0.001). The normative data of MMSE, MoCA, and ADAS-cog showed ladder changes with age (<i>p</i> = 0.006, 0.001, and 0.437) and education (<i>p</i> &lt; 0.001, &lt;0.001, and &lt;0.001) in the 150 nondemented older adults. Next, in the 170 mixed participants from the communities and the hospital, MMSE, MoCA, and ADAS-cog scores were well differentiable between CDR 0, 0.5, and 1. In addition, ADAS-cog discriminated CDR 0.5 from 0 by an AUROC of 0.827 (<i>p</i> &lt; 0.001). <b><i>Discussion/Conclusion:</i></b> The three structured cognitive tests consistently reflect cognitive levels of healthy older adults. The Taiwan version of ADAS-cog is compatible with MMSE and MoCA to distinguish people with mildly impaired from normal cognition. In addition, this study derived MMSE, MoCA, and ADAS-cog norms tailored to demographic factors. The findings highlight the need for stratification of age and education rather than applying a fixed cutoff for defining normal and abnormal cognition.
DOI: 10.5281/zenodo.6817086
title: A 3-D Reconstruction Strategy for Small Solar Bodies with Single Flyby Spaceborne Radar

description: Small solar body exploration is of great scientific significance in understanding the evolution of the solar system. However, most of the small bodies are far away from the earth, and the small size, weak gravity, irregular shape, and high speed rotation further increase the difficulty of exploring a small body. In order to characterize as many targets as possible in one mission, we propose a novel 3-D imaging strategy to reconstruct 3-D shape of the rapidly spinning small bodies in flyby trajectories. Firstly, we establish an observation model and analyze the imaging geometry and the characteristics of the signal. Then we describe in detail of the reconstruction procedure, and propose a modified algorithm to improve the imaging quality. Finally, we present the simulated results to validate our proposed method. ryugu.stl is the scaling model for 3-D shape simulation. echodata.csv are the echo data generated in forward simulation. recdata.zip are the original data of reconstructed results generated by the proposed algorithm.
DOI: 10.6084/m9.figshare.19354475.v1
title: Malaria parasite heme biosynthesis promotes and griseofulvin protects against cerebral malaria in mice.

description: <strong>Main figure and supplementary figure datafiles.</strong>
DOI: 10.6084/m9.figshare.20291316.v1
title: Supplementary Material for: Tigecycline-Associated Coagulopathy: A Single-Center Retrospective Analysis

description: <b><i>Introduction:</i></b> The purpose of this study was to assess clinical characteristics and risk factors for tigecycline-associated prothrombin time (PT) and activated partial thromboplastin time (aPTT) prolongation. <b><i>Methods:</i></b> We performed a retrospective analysis on coagulation parameters before and during tigecycline treatment in 55 patients in our hospital with severe infections, mainly pneumonia caused by <i>Acinetobacter baumannii</i>. Patients were divided into different groups according to prolongation of PT and aPTT, and clinical features involved were explored. Univariate and multivariable binary logistic regression analyses were used to identify risk factors for tigecycline-associated PT and aPTT increase. <b><i>Results:</i></b> We found that PT values increased from 12.73 ± 1.87 to 13.86 ± 2.06 during the treatment compared with premedication (<i>p</i> &lt; 0.001), and the aPTT level prolonged significantly from 33.63 ± 11.24 to 38.15 ± 11.81 (<i>p</i> &lt; 0.001). The multivariate analyses identified 2 variables that were associated with tigecycline-induced PT prolongation: albumin level (<i>p</i> = 0.018) and weight-adjusted tigecycline dosage (<i>p</i> = 0.005). In addition, treatment duration was the only risk factor for tigecycline-induced aPTT prolongation (<i>p</i> = 0.043). <b><i>Conclusion:</i></b> Albumin level, weight-adjusted tigecycline dosage, treatment duration may serve as risk indicators for tigecycline-associated coagulation dysfunction. Physicians should be careful with coagulation disorder when prescribing tigecycline in clinical practice, especially in patients with risk factors.
DOI: 10.5517/ccdc.csd.cc115t45
title: CCDC 958896: Experimental Crystal Structure Determination

description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2022|J.Mol.Struct.|1267|133575|doi:10.1016/j.molstruc.2022.133575
description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2017|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc115t56
title: CCDC 958897: Experimental Crystal Structure Determination

description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2022|J.Mol.Struct.|1267|133575|doi:10.1016/j.molstruc.2022.133575
description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2017|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc115t67
title: CCDC 958898: Experimental Crystal Structure Determination

description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2022|J.Mol.Struct.|1267|133575|doi:10.1016/j.molstruc.2022.133575
description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2017|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc115t78
title: CCDC 958899: Experimental Crystal Structure Determination

description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2022|J.Mol.Struct.|1267|133575|doi:10.1016/j.molstruc.2022.133575
description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2017|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc115t89
title: CCDC 958900: Experimental Crystal Structure Determination

description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2022|J.Mol.Struct.|1267|133575|doi:10.1016/j.molstruc.2022.133575
description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2017|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc115t9b
title: CCDC 958901: Experimental Crystal Structure Determination

description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2022|J.Mol.Struct.|1267|133575|doi:10.1016/j.molstruc.2022.133575
description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2017|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc115tbc
title: CCDC 958902: Experimental Crystal Structure Determination

description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2022|J.Mol.Struct.|1267|133575|doi:10.1016/j.molstruc.2022.133575
description: Related Article: Thirupathi Natesan, Ram Kishan, Taruna Singh|2017|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2b7y6r
title: CCDC 2152584: Experimental Crystal Structure Determination

description: Related Article: R. Chitra, R.R. Choudhury, Rejeena V. Rajan, D Sajan, Mukesh Kumar|2022|J.Mol.Struct.|1267|133550|doi:10.1016/j.molstruc.2022.133550
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2b7y7s
title: CCDC 2152585: Experimental Crystal Structure Determination

description: Related Article: R. Chitra, R.R. Choudhury, Rejeena V. Rajan, D Sajan, Mukesh Kumar|2022|J.Mol.Struct.|1267|133550|doi:10.1016/j.molstruc.2022.133550
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2c1w2d
title: CCDC 2176543: Experimental Crystal Structure Determination

description: Related Article: Souhir Jabli, Marwa Chaabene, Thierry Roisnel, Florian Molton, Frédérique Loiseau, Philippe Jehan, Rafik Ben Chaabane, Habib Nasri|2022|J.Mol.Struct.|1267|133559|doi:10.1016/j.molstruc.2022.133559
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.17632/nr547fv6mw.1
title: Supplementary data materials for submission: "Unit Commitment in a Federalized Power Market: A Mixed Integer Programming Approach"

description: Supplementary data materials for submission: "Unit Commitment in a Federalized Power Market: A Mixed Integer Programming Approach"

Corresponding manuscript of research article has been submitted to journal.

Constituent Subfolders:
* Final Results and Data: which contains the prepared input data in form of `Compiled RE Data_Final` and final results data obtained from the GAMS optimisation solver in `Results`
* Code - The computational model was programmed to execute in GAMS Optimisation solver. This folder contains relevant programming files
DOI: 10.23728/b2share.d20bde62c0d54fff9400d0e49e7f49d3
title: Deep learning models for generation of precipitation maps based on NWP Code

description: Implementation of deep learning models for creating precipitation maps based on COSMO-DE-EPS forecast
DOI: 10.6084/m9.figshare.13603458
title: An <i>in silico</i> analysis of Ibuprofen enantiomers in high concentrations of sodium chloride with SARS-CoV-2 main protease

description: 2020 will be remembered worldwide for the outbreak of Coronavirus disease (COVID-19), which quickly spread until it was declared as a global pandemic. The main protease (Mpro) of SARS-CoV-2, a key enzyme in coronavirus, represents an attractive pharmacological target for inhibition of SARS-CoV-2 replication. Here, we evaluated whether the anti-inflammatory drug Ibuprofen, may act as a potential SARS-CoV-2 Mpro inhibitor, using an <i>in silico</i> study. From molecular dynamics (MD) simulations, we also evaluated the influence of ionic strength on the affinity and stability of the Ibuprofen–Mpro complexes. The docking analysis shows that R(−)Ibuprofen and S(+)Ibuprofen isomers can interact with multiple key residues of the main protease, through hydrophobic interactions and hydrogen bonds, with favourable binding energies (−6.2 and −5.7 kcal/mol, respectively). MM-GBSA and MM-PBSA calculations confirm the affinity of these complexes, in terms of binding energies. It also demonstrates that the ionic strength modifies significantly their binding affinities. Different structural parameters calculated from the MD simulations (120 ns) reveal that these complexes are conformational stable in the different conditions analysed. In this context, the results suggest that the condition 2 (0.25 NaCl) bind more tightly the Ibuprofen to Mpro than the others conditions. From the frustration analysis, we could characterize two important regions (Cys44-Pro52 and Linker loop) of this protein involved in the interaction with Ibuprofen. In conclusion, our findings allow us to propose that racemic mixtures of the Ibuprofen enantiomers might be a potential treatment option against SARS-CoV-2 Mpro. However, further research is necessary to determinate their possible medicinal use. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13603458.v1
title: An <i>in silico</i> analysis of Ibuprofen enantiomers in high concentrations of sodium chloride with SARS-CoV-2 main protease

description: 2020 will be remembered worldwide for the outbreak of Coronavirus disease (COVID-19), which quickly spread until it was declared as a global pandemic. The main protease (Mpro) of SARS-CoV-2, a key enzyme in coronavirus, represents an attractive pharmacological target for inhibition of SARS-CoV-2 replication. Here, we evaluated whether the anti-inflammatory drug Ibuprofen, may act as a potential SARS-CoV-2 Mpro inhibitor, using an <i>in silico</i> study. From molecular dynamics (MD) simulations, we also evaluated the influence of ionic strength on the affinity and stability of the Ibuprofen–Mpro complexes. The docking analysis shows that R(−)Ibuprofen and S(+)Ibuprofen isomers can interact with multiple key residues of the main protease, through hydrophobic interactions and hydrogen bonds, with favourable binding energies (−6.2 and −5.7 kcal/mol, respectively). MM-GBSA and MM-PBSA calculations confirm the affinity of these complexes, in terms of binding energies. It also demonstrates that the ionic strength modifies significantly their binding affinities. Different structural parameters calculated from the MD simulations (120 ns) reveal that these complexes are conformational stable in the different conditions analysed. In this context, the results suggest that the condition 2 (0.25 NaCl) bind more tightly the Ibuprofen to Mpro than the others conditions. From the frustration analysis, we could characterize two important regions (Cys44-Pro52 and Linker loop) of this protein involved in the interaction with Ibuprofen. In conclusion, our findings allow us to propose that racemic mixtures of the Ibuprofen enantiomers might be a potential treatment option against SARS-CoV-2 Mpro. However, further research is necessary to determinate their possible medicinal use. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13546836
title: Influence of the dimensionality of the periodic boundary conditions on the transport of a drug–peptide complex across model cell membranes

description: Many research efforts are devoted to improving the efficiency of chemotherapy. One of the aspects is to facilitate the transport of drugs across the cell membranes by attaching the therapeutics to a carrier molecule. The current study focuses on computational investigation of such a system with doxorubicin as the model drug, which is covalently bound to a cell-penetrating peptide. The correct description of its membrane translocation at the molecular level requires proper choice of the model membrane and of the simulation parameters. For the purpose, two phospholipid bilayers are built, one containing solely DPPC and another with mixed lipid content mimicking the composition of a human erythrocyte membrane. Atomistic molecular dynamics simulations are carried out in two types of periodic boundary conditions (2D and 3D PBC), in order to assess the effect of the periodicity dimensionality on the intermolecular interactions. The evolution of some basic characteristics of the bilayers and of the drug–peptide complex is tracked: mass density profiles, electrostatic potentials, lateral diffusion coefficients and areas per lipid, lipid-complex radial distribution functions, secondary structure of the peptide and orientation of the drug relative to the membrane. Thus, the influence of the periodic boundary conditions is quantified and it shows that the mixed system in 3D PBC is the most suitable for analysis of the translocation of the transporting moiety across cell membranes. The type of periodic boundary conditions, three-dimensional vs. two-dimensional (3D vs. 2D PBC), causes marked influence on the process of membrane penetration of doxorubicin carried by a cell-penetrating peptide, as evidenced by 1-µs-long atomistic MD simulations. Communicated by Ramaswamy H. Sarma