cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Theoretical Investigation of 5-Fluorouracil and Tamoxifen Complex – Structural, Spectrum, DFT, ADMET and Docking Simulation
Creators: name: Sukumaran, Sureba
name: Zochedh, Azar
name: Viswanathan, Thimma Mohan
name: Sultan, Asath Bahadur
name: Kathiresan, Thandavarayan
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Biochemistry
Pharmacology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Cancer

description: Combination of FDA approved drugs may be more effective in biological activities by targeting different protein mechanism at a same time and less toxic. A combination of 5-Fluorouracil and tamoxifen may cause a synergistic effect and induce cancer cell death and more effective against corona virus. In this study, constructed 5-Fluorouracil with tamoxifen structure was optimized through DFT/B3LYP approach with the basis set 6-311 G. Theoretical, ultraviolet-visible spectrum was calculated, and electronic transitions were examined. The energy gap between HOMO and LUMO was used to study the combined structure’s structural stability and reactivity and the computed energy gap (ΔE) was 4.3023825 eV. The Mulliken charge distribution was assessed and the atomic charges were calculated. The molecular docking simulation was performed with breast cancer and SARS-CoV-19 target proteins. The docking scores showed that the complex compound’s binding affinity was higher, that confirms better synergistic effect of 5-Fluorouracil and tamoxifen. The complex compound’s maximum binding affinity was −8.0 Kcal/mol against caspase 6 and −8.1 Kcal/mol against furin, that showed inhibitory potential against cancer and corona virus. The pharmacokinetic properties and toxicity of the complex structure was studied, and the results showed the safety profile of the complex lead compound and can be utilized as an effective anticancer and antiviral drug.
Additional file 2: of BCN057 induces intestinal stem cell repair and mitigates radiation-induced intestinal injury
Creators: name: Payel Bhanja
name: Norris, Andrew
name: Gupta-Saraf, Pooja
name: Hoover, Andrew
name: Subhrajit Saha
Publisher: name: figshare
Year: 2018
Subjects: subject: Space Science
subject: Cell Biology
subject: Molecular Biology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Ecology
subject: FOS: Biological sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: Developmental Biology
subject: Cancer

description: Table S1. Î˛-catenin target gene specific real-time PCR primers (mouse). (DOC 31 kb)
Synthesis, Quantum Computational Analysis and Molecular Docking of 3-(2-Hydroxyphenyl)-1-Phenyl Propanone: A Combined Experimental and Theoretical Analysis
Creators: name: Charanya, C.
name: Sampathkrishnan, S.
name: Kumutha, R.
name: Praveena, J.
name: Bhaskaran, A.
name: Prabakaran, A.
name: Balamurugan, N.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Biochemistry
Space Science
Physical Sciences not elsewhere classified
Pharmacology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified

description: The newly synthesized 3-(2-Hydroxyphenyl)-1-phenyl propenone was analyzed. In this work, optimization of the 3-(2-hydroxyphenyl)-1-phenyl propanone was carried out with DFT using B3LYP method utilizing 6-311++G(d,p) basis set. The structure parameters of the compounds as molecular geometry, bond lengths, bond angles, atomic charge, and HOMO-LUMO energy gap have been investigated and compound with the reported experimental results. The donor and acceptor interactions in 3-(2-Hydroxyphenyl)-1-phenyl propenone were investigated using natural bond orbital (NBO) analysis. By matching the obtained UV-Vis spectra to the time-dependent (TD)-DFT analysis, the energies of band gap, absorption wavelength, and oscillatory strength of 3-(2-Hydroxyphenyl)-1-phenyl propenone were found. Density of states for total (TDOS), partial (PDOS), and also overlap population (OPDOS) analysis were obtained. Molecular electrostatic potential (MEP) provides the information on the electrophilic, nucleophilic, and free radical prone reactive sites of the molecule. Non-linear optical features were demonstrated from the first-order hyperpolarizability. Based on the above results the 3-(2-Hydroxyphenyl)-1-phenyl propenone compound was investigated for further biological investigation. TD-DFT analysis was also performed to calculate energies, oscillator strength of electronic singlet-singlet transitions, and the absorption wavelengths. The Molecular docking (ligand-protein) simulations have been performed using the Auto Dock version 4.2.6.
Additional file 1: of Evaluation of the psychometric properties of self-reported measures of alcohol consumption: a COSMIN systematic review
Creators: name: McKenna, Hannah
name: Treanor, Charlene
name: OâReilly, Dermot
name: Donnelly, Michael
Publisher: name: figshare
Year: 2018
Subjects: Medicine
Biotechnology
Science Policy

description: Preferred Reporting Items for Systematic Reviews and Meta-Analyses: The PRISMA statement checklist [16]. Checklist for the minimum required items to be reported as part of a systematic review. (DOC 62Â kb)
Nonparametric regression using deep neural networks with ReLU activation function
Creators: name: Schmidt-Hieber, Johannes
Publisher: name: arXiv
Year: 2017
Subjects: subject: Statistics Theory (math.ST)
subject: Machine Learning (cs.LG)
subject: Machine Learning (stat.ML)
subject: FOS: Mathematics
subject: FOS: Computer and information sciences
subject: 62G08

description: Consider the multivariate nonparametric regression model. It is shown that estimators based on sparsely connected deep neural networks with ReLU activation function and properly chosen network architecture achieve the minimax rates of convergence (up to $\log n$-factors) under a general composition assumption on the regression function. The framework includes many well-studied structural constraints such as (generalized) additive models. While there is a lot of flexibility in the network architecture, the tuning parameter is the sparsity of the network. Specifically, we consider large networks with number of potential network parameters exceeding the sample size. The analysis gives some insights into why multilayer feedforward neural networks perform well in practice. Interestingly, for ReLU activation function the depth (number of layers) of the neural network architectures plays an important role and our theory suggests that for nonparametric regression, scaling the network depth with the sample size is natural. It is also shown that under the composition assumption wavelet estimators can only achieve suboptimal rates.
description: article, rejoinder and supplementary material
Synthesis, Characterization, Powder X-Ray Diffraction Analysis, ESR Study, Thermal Stability of Ni(II) and Fe(III) Schiff Base Ligand Complexes and Potency Study as Antibacterial and Antioxidant Agents
Creators: name: Vhanale, Bhagwat T.
name: Shinde, Avinash T.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Physical Sciences not elsewhere classified
subject: Physiology
subject: FOS: Biological sciences
subject: Biotechnology
subject: Environmental Sciences not elsewhere classified
subject: Chemical Sciences not elsewhere classified

description: The salen-type Ni(II) and Fe(III) complexes were successfully syntheses by using Schiff base ligand [E]-2,2'-((pentane-1,3-diylbis(azanylylidene))bis(ethan-1-yl-1-ylidene))bis(naphthalen-1-ol) (L1) and its derivatives (L2) and (L3). Due to their chelating properties and ability to coordinate with a wide range of transition metal ions of different oxidation states, they are considered an important family of organic compounds. The structure of the metal complexes was elucidated by different spectral techniques (FT-IR, 1H NMR, mass spectrometry, UV–visible, powder X-ray diffraction, DGA-TGA, and ESR). The powder X-ray diffraction data revealed that Ni(II) complexes are arranged in a triclinic system while Fe(III) complexes are in a monoclinic system with space group P1. TGA-DTA study suggests that the Ni(II) ion does coordinate with the N2O2 Schiff base ligands with coordination number 4. Also, the Fe(III) ion does coordinate with the N2O2 Schiff base ligands with coordination number 6. The Ni(II) complex exhibits the square planar geometry with unpaired electron lying in the dx2-y2 orbital. The EPR spectra of Fe(III) complexes may suggest an octahedral structure around the Fe(III) ion. The antibacterial activity was tested against different pathogens and confirmed that the presence of the –I and –NO2 group with N2O2 donor Schiff bases ligand are responsible for strongly inhibiting bacterial growth of metal complexes. The Ni(II) complexes showed higher potency antioxidant activity, indicating that the Ni (II) complexes exhibited more prominent antioxidant activity than the Fe (III) complexes.
MOESM1 of Combining laser-assisted microdissection (LAM) and RNA-seq allows to perform a comprehensive transcriptomic analysis of epidermal cells of Arabidopsis embryo
Creators: name: Sakai, Kaori
name: Taconnat, Ludivine
name: Nero Borrega
name: Yansouni, Jennifer
name: Brunaud, Véronique
name: Roux, Christine Paysant-Le
name: Delannoy, Etienne
name: Marie-Laure Martin Magniette
name: Lepiniec, Loïc
name: Faure, Jean
name: Balzergue, Sandrine
name: Dubreucq, Bertrand
Publisher: name: figshare
Year: 2018
Subjects: subject: Biochemistry
subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Pharmacology
subject: Immunology
subject: FOS: Clinical medicine
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Developmental Biology
subject: Plant Biology

description: Additional file 1: Fig. S1. Principal Components Analysis (PCA) on normalized counts of the samples of the pilot experiment (RNA quantity from 5 ng to 10 pg). First and second components are shown, along with the percentage of variance explained.
Improved limits on axion-like-particle-mediated P,T-violating interactions between electrons and nucleons from electric dipole moments of atoms and molecules
Creators: name: Stadnik, Y. V.
name: Dzuba, V. A.
name: Flambaum, V. V.
Publisher: name: arXiv
Year: 2017
Subjects: subject: Atomic Physics (physics.atom-ph)
subject: High Energy Physics - Phenomenology (hep-ph)
subject: FOS: Physical sciences

description: In the presence of P,T-violating interactions, the exchange of axion-like particles between electrons and nucleons in atoms and molecules induces electric dipole moments (EDMs) of atoms and molecules. We perform calculations of such axion-exchange-induced atomic EDMs using the relativistic Hartree-Fock-Dirac method including electron core polarisation (RPA) corrections. We present analytical estimates to explain the dependence of these induced atomic EDMs on the axion mass and atomic parameters. From the experimental bounds on the EDMs of atoms and molecules, including $^{133}$Cs, $^{205}$Tl, $^{129}$Xe, $^{199}$Hg, $^{171}$Yb$^{19}$F, $^{180}$Hf$^{19}$F$^+$ and $^{232}$Th$^{16}$O, we constrain the P,T-violating scalar-pseudoscalar nucleon-electron and electron-electron interactions mediated by a generic axion-like particle of arbitrary mass. Our limits improve on existing laboratory bounds from other experiments by many orders of magnitude for $m_a \gtrsim 10^{-2}~\textrm{eV}$. We also place constraints on CP violation in certain types of relaxion models.
description: Corrected for underestimation of bounds from molecular EDM experiments, and added new and improved limits based on newer ThO data. 7 pages including supplemental material, 4 figures
Closed-form modified Hamiltonians for integrable numerical integration schemes
Creators: name: Alsallami, Shami A
name: Niesen, Jitse
name: Nijhoff, Frank W
Publisher: name: arXiv
Year: 2017
Subjects: subject: Numerical Analysis (math.NA)
subject: Mathematical Physics (math-ph)
subject: Dynamical Systems (math.DS)
subject: Exactly Solvable and Integrable Systems (nlin.SI)
subject: FOS: Mathematics
subject: FOS: Physical sciences

description: Modified Hamiltonians are used in the field of geometric numerical integration to show that symplectic schemes for Hamiltonian systems are accurate over long times. For nonlinear systems the series defining the modified Hamiltonian usually diverges. In contrast, this paper constructs and analyzes explicit examples of nonlinear systems where the modified Hamiltonian has a closed-form expression and hence converges. These systems arise from the theory of discrete integrable systems. We present cases of one- and two-degrees symplectic mappings arising as reductions of nonlinear integrable lattice equations, for which the modified Hamiltonians can be computed in closed form. These modified Hamiltonians are also given as power series in the time step by Yoshida's method based on the Baker-Campbell-Hausdorff series. Another example displays an implicit dependence on the time step which could be of relevance to certain implicit schemes in numerical analysis. In the light of these examples, the potential importance of integrable mappings to the field of geometric numerical integration is discussed.
Retention and Determination of Polycyclic Aromatic Hydrocarbons from Urban Air Based on Recycled Polyurethane Foam Modified with Expanded Polystyrene
Creators: name: Lopez-Tellez, Jorge
name: Ibarra, Israel S.
name: Cruz-Borbolla, Julian
name: Vega, Marisol
name: Rodriguez, Jose A.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Space Science
subject: Medicine
subject: Biotechnology
subject: Environmental Sciences not elsewhere classified
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: FOS: Biological sciences
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Plant Biology

description: Expanded polystyrene (EPS) and polyurethane foams (PUFs) are widely produced and used due to their properties and, recently, it has been described that polystyrene present π–π interactions. Therefore, this work proposes to use recycled EPS to modify the surface of PUFs for the retention of 12 polycyclic aromatic hydrocarbons (PAHs) in air samples. PUF cylinders were modified with recycled polystyrene and characterized by Fourier transform infrared spectroscopy, scanning electron microscopy, and affinity experiments. The proposed material is suitable for the retention-elution of PAHs from air samples, and can be incorporated to liquid chromatography generating a quantitative methodology. This methodology is efficient, fast and use lower volumes of organic solvents compared with other methodologies. Eighteen urban air samples were collected and analyzed weekly, using principal component analysis (PCA), and a relation between meteorological parameters and concentration of PAHs was observed.
Additional file 5: of Operative Treatment of Intra-Articular Distal Radius Fractures With versus Without Arthroscopy: study protocol for a randomised controlled trial
Creators: name: Mulders, Marjolein
name: Selles, Caroline
name: Colaris, Joost
name: Peters, Rolf
name: Heijl, Mark Van
name: Cleffken, Berry
name: Schep, Niels
Publisher: name: figshare
Year: 2018
Subjects: subject: Biochemistry
subject: Cell Biology
subject: Ecology
subject: FOS: Biological sciences
subject: Developmental Biology

description: Geissler classification for SL and LT tears. (PDF 106Â kb)
Osteopontin promotes rat hepatocyte proliferation both in vitro and in vivo
Creators: name: Wang, Gaiping
name: Chu, Peipei
name: Chen, Meng
name: Cheng, Liya
name: Zhao, Congcong
name: Chen, Shasha
name: Li, Xiaofang
name: Yang, Ganggang
name: Chang, Cuifang
Publisher: name: Taylor & Francis
Year: 2019
Subjects: subject: Biochemistry
subject: Medicine
subject: Cell Biology
subject: Molecular Biology
subject: Physiology
subject: FOS: Biological sciences
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Immunology
subject: FOS: Clinical medicine
subject: Developmental Biology
subject: Cancer
subject: Plant Biology

description: This study aimed to examine the effects of osteopontin (OPN) on hepatocyte growth and liver regeneration (LR). A recombinant lentivirus expressing OPN and OPN-siRNAs were used to treat BRL-3A cells, while the adenovirus expressing OPN or OPN-targeted shRNA were applied for rat primary hepatocytes. Moreover, rrOPN and OPN-Ab were added to treat BRL-3A. Next, rrOPN was administrated into rat regenerating livers. Then in vitro and in vivo assays were performed to evaluate the biological function of OPN in hepatocyte growth and LR. OPN overexpression facilitated proliferation and viability of BRL-3A cells and primary hepatocytes, while OPN silencing reversed these effects. Similarly, rrOPN stimulated cell cycle progression and viability, but OPN-Ab led to cell cycle arrest and decreased viability. OPN overexpression induced the expression of p-STAT3, p-AKT and CCND1, and OPN siRNA led to reduction of p-AKT and CCND1. Furthermore, rrOPN promoted the expression of p-STAT3 and p-AKT, while OPN-Ab and PI3K/Akt inhibitor LY294002 both inhibited the expressions of p-AKT and Bcl2. Moreover, LR rate, serum IL-6 and TNF-α, Ki-67+ proportion and the phosphorylation of STAT3, AKT and p65 were augmented by rrOPN treatment. OPN promotes hepatocyte proliferation both in vitro and in vivo through STAT3 and AKT signaling pathways.
Additional file 1: of BCN057 induces intestinal stem cell repair and mitigates radiation-induced intestinal injury
Creators: name: Payel Bhanja
name: Norris, Andrew
name: Gupta-Saraf, Pooja
name: Hoover, Andrew
name: Subhrajit Saha
Publisher: name: figshare
Year: 2018
Subjects: subject: Biochemistry
subject: Cell Biology
subject: Molecular Biology
subject: Physiology
subject: FOS: Biological sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Ecology
subject: 69999 Biological Sciences not elsewhere classified
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Developmental Biology

description: Supplement method. Detailed methods of histopathology, immunohistochemistry to determine crypt proliferation rate, Î˛-catenin immunohistochemistry of mouse jejunum, and real-time PCR are described. (DOC 27 kb)
A domain-specific language and matrix-free stencil code for investigating electronic properties of Dirac and topological materials
Creators: name: Pieper, Andreas
name: Hager, Georg
name: Fehske, Holger
Publisher: name: arXiv
Year: 2017
Subjects: subject: Computational Physics (physics.comp-ph)
subject: Performance (cs.PF)
subject: FOS: Physical sciences
subject: FOS: Computer and information sciences

description: We introduce PVSC-DTM (Parallel Vectorized Stencil Code for Dirac and Topological Materials), a library and code generator based on a domain-specific language tailored to implement the specific stencil-like algorithms that can describe Dirac and topological materials such as graphene and topological insulators in a matrix-free way. The generated hybrid-parallel (MPI+OpenMP) code is fully vectorized using Single Instruction Multiple Data (SIMD) extensions. It is significantly faster than matrix-based approaches on the node level and performs in accordance with the roofline model. We demonstrate the chip-level performance and distributed-memory scalability of basic building blocks such as sparse matrix-(multiple-) vector multiplication on modern multicore CPUs. As an application example, we use the PVSC-DTM scheme to (i) explore the scattering of a Dirac wave on an array of gate-defined quantum dots, to (ii) calculate a bunch of interior eigenvalues for strong topological insulators, and to (iii) discuss the photoemission spectra of a disordered Weyl semimetal.
description: 16 pages, 2 tables, 11 figures
ILMIY- TEXNIKA TARAQQIYOTI VA UNING JAHON IQTISODIYOTIGA TA`SIRI
Creators: name: Asadov, Farrux
Publisher: name: Zenodo
Year: 2025

description: Ushbu maqolada ilmiy-texnika taraqqiyoti zamonaviy jahon iqtisodiyotining shakllanishi va rivojlanishida muhim omil hisoblanadi. Yangi texnologiyalar va innovatsiyalar ishlab chiqarish jarayonlarini soddalashtirib, mehnat unumdorligini oshirishga, mahsulot sifatini yaxshilashga va xalqaro raqobatbardoshlikni kuchaytirishga xizmat qilmoqda. Ilmiy-texnika taraqqiyotining asosiy yo‘nalishlari, uning global iqtisodiy tizimga ta’siri hamda kelajakdagi tendensiyalari tahlil qilinadi. Shuningdek, rivojlangan va rivojlanayotgan mamlakatlar misolida texnologik taraqqiyotning iqtisodiy o‘sishdagi roli ko‘rib chiqiladi.
title: Επιστήμη Γεωγραφικής Πληροφορίας - Ολοκληρωμένη Προσέγγιση και Ειδικά Θέματα
Creators: name: Kavouras, Marinos
name: Darra, Athanasia
name: Kokla, Margarita
name: Kontaxaki, Sofia
name: Panopoulos, Georgios
name: Tomai, Eleni
Publisher: name: Kallipos, Open Academic Editions
Year: 2016
Subjects: ΧΩΡΙΚΟ ΦΑΙΝΟΜΕΝΟ
ΑΝΑΠΑΡΑΣΤΑΣΗ ΧΩΡΟΥ
ΓΕΩΧΩΡΙΚΑ ΔΕΔΟΜΕΝΑ
ΓΕΩΧΩΡΙΚΗ ΠΛΗΡΟΦΟΡΙΑ
ΧΩΡΙΚΕΣ ΣΧΕΣΕΙΣ
ΚΛΙΜΑΚΑ ΚΑΙ ΑΝΑΛΥΣΗ
ΔΟΜΕΣ ΔΕΔΟΜΕΝΩΝ
ΤΟΠΟΛΟΓΙΑ
ΧΩΡΙΚΕΣ ΒΑΣΕΙΣ ΔΕΔΟΜΕΝΩΝ
ΠΟΙΟΤΗΤΑ
ΑΣΑΦΕΙΑ
3Δ ΓΠΣ
ΧΩΡΟΧΡΟΝΙΚΑ ΜΟΝΤΕΛΑ
ΓΕΩΟΠΤΙΚΟΠΟΙΗΣΗ
ΧΩΡΙΚΗ ΑΝΑΛΥΣΗ
ΔΙΑΛΕΙΤΟΥΡΓΙΚΟΤΗΤΑ
ΥΠΟΔΟΜΕΣ ΧΩΡΙΚΩΝ ΔΕΔΟΜΕΝΩΝ
ΟΛΟΚΛΗΡΩΣΗ
ΕΠΙΣΤΗΜΗ ΓΕΩΓΡΑΦΙΚΗΣ ΠΛΗΡΟΦΟΡΙΑΣ
ΓΕΩΓΡΑΦΙΚΑ ΠΛΗΡΟΦΟΡΙΑΚΑ ΣΥΣΤΗΜΑΤΑ
ΓΠΣ
ΣΥΜΜΕΤΟΧΙΚΗ ΓΕΩΓΡΑΦΙΚΗ ΠΛΗΡΟΦΟΡΙΑ
ΣΗΜΑΣΙΟΛΟΓΙΑ
ΧΩΡΙΚΟΠΟΙΗΣΗ
ΑΝΑΠΑΡΑΣΤΑΣΗ ΓΕΩΓΡΑΦΙΚΗΣ ΓΝΩΣΗΣ
Spatial Phenomenon
Representation Of Space
Geospatial Data
Geospatial Information
Spatial Relations
Scale And Detail
Data Structures
Topology
Spatial Databases
Quality
Vagueness
3d Gis
Spatiotemporal Modelling
Geovisualization
Spatial Analysis
Interoperability
Spatial Data Infrastructures
Integration
Geographic Information Science
Geographic Information Systems
Gis
Vgi
Crowdsourcing
Semantics
Spatialization
Geographic Knowledge Representation

description: Το προτεινόμενο ηλεκτρονικό βιβλίο παρουσιάζει τη σύγχρονη ολοκληρωμένη θεώρηση της Επιστήμης της Γεωγραφικής Πληροφορίας (ΕΓΠ, Geographic Information Science - GIScience) η οποία ασχολείται με τη συστηματοποίηση της αντίληψης, κατανόησης και αναπαράστασης του γεωγραφικού χώρου. Αν και δεν αποτελεί κατά βάση εισαγωγικό σύγγραμμα, σκοπεύοντας πρωτίστως να καλύψει τις ανάγκες πανεπιστημιακού ακροατηρίου υψηλότερων εξαμήνων και απαιτήσεων που δεν καλύπτονται ούτε και από ξένα συγγράμματα, η θεματολογία του παρουσιάζεται με ολιστικό-γενικευμένο (top-down) και αυτοτελή τρόπο ώστε να είναι χρήσιμο σε όλους όσους χρειάζονται να αναπτύξουν ένα ολοκληρωμένο γεωχωρικό υπόβαθρο. Αυτό κατέστη δυνατό διότι η συγγραφική ομάδα έχει επιτύχει σημαντικά ερευνητικά αποτελέσματα τα οποία μετά από χρόνια ωρίμανσής τους σε μεταπτυχιακά ακροατήρια του ΔΠΜΣ Γεωπληροφορική (όπως “Θεωρία Γεωπληροφορικής”, “Μέθοδοι Αναπαράστασης Γεωγραφικής Γνώσης” και “Ερευνητικά Θέματα στην ΕΓΠ”), βρίσκουν τη θέση τους και σε προπτυχιακά ακροατήρια. Η θεματολογία περιλαμβάνει τις διαφορετικές επιστημονικές θεωρήσεις για τη γεωγραφική πληροφορία και γνώση, χωρικά/θεματικά/σημασιολογικά συστήματα αναφοράς, ακρίβεια/αβεβαιότητα, χωροχρονική μοντελοποίηση, σύνθετες δομές και μοντέλα δεδομένων, χωρική ανάλυση και γεωοπτικοποίηση, οργάνωση, εξόρυξη και διάθεση γεωχωρικών δεδομένων (linked data, big data), διαλειτουργικότητα, πρότυπα και Υποδομές Γεωχωρικών Δεδομένων (Spatial Data Infrastructures - SDIs), Συμμετοχική Γεωγραφική Πληροφορία (Volunteered Geographic Information - VGI) και crowdsourcing, καθώς και τις σύγχρονες ερευνητικές/τάσεις της Επιστήμης Γεωγραφικής Πληροφορίας. Στο τέλος κάθε Κεφαλαίου θα αναφέρεται η σχετική βιβλιογραφία, καθώς και όροι-κλειδιά. Για την αρτιότερη εμβάθυνση και ολοκλήρωση στις έννοιες αυτές απαιτείται και θα χρησιμοποιηθεί πλούσιο εποπτικό και πολυμεσικό/διαδραστικό υλικό.
Hybrid marked point processes: characterisation, existence and uniqueness
Creators: name: Morariu-Patrichi, Maxime
name: Pakkanen, Mikko S.
Publisher: name: arXiv
Year: 2017
Subjects: subject: Probability (math.PR)
subject: Trading and Market Microstructure (q-fin.TR)
subject: FOS: Mathematics
subject: FOS: Economics and business
subject: 60G55, 60H20, 60K35, 91G99

description: We introduce a class of hybrid marked point processes, which encompasses and extends continuous-time Markov chains and Hawkes processes. While this flexible class amalgamates such existing processes, it also contains novel processes with complex dynamics. These processes are defined implicitly via their intensity and are endowed with a state process that interacts with past-dependent events. The key example we entertain is an extension of a Hawkes process, a state-dependent Hawkes process interacting with its state process. We show the existence and uniqueness of hybrid marked point processes under general assumptions, extending the results of Massoulié (1998) on interacting point processes.
description: v6: introduction updated with reference to application of state-dependent Hawkes processes
Synthesis, X-Ray, Spectroscopic Characterization, Hirshfeld Surface Analysis, Molecular Docking, and DFT Calculations of a New Series of 3-Hydrazono and 3-Phenylhydrazono Isatin Derivatives
Creators: name: Rharmili, Nohaila
name: Thiruvalluvar, Aravazhi Amalan
name: Anouar, El Hassane
name: Rodi, Youssef Kandri
name: Chahdi, Fouad Ouazzani
name: Haoudi, Amal
name: Mague, Joel T.
name: Mazzah, Ahmed
name: Sebbar, Nada Kheira
name: Essassi, El Mokhtar
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Biochemistry
Space Science
Physical Sciences not elsewhere classified
Medicine
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Virology

description: Two novel N-alkylated isatin derivatives (2–3) were synthesized under phase-transfer catalysis conditions. Their condensation with hydrazine hydrate and phenylhydrazine in refluxing ethanol as solvent generates two series of isatin derivatives (3-hydrazono and 3-phenylhydrazono) (4–7). The structures synthesized are elucidated using UV/Vis, FTIR, 13C-NMR, 1H-NMR, and single crystal X-ray diffraction techniques of 2, 3, and 5. The experimental data were compared with the predicted ones obtained at the B3LYP/6-31G(d,p) level of theory. Relatively, good agreements were found between the calculated and experimental results. The intermolecular contacts in 2, 3, and 5 were investigated through the Hirshfeld surface analysis. The expected inhibitory efficiency of 2, 3, and 5 against cyclooxygenase-2 (COX-2) are investigated by their molecular docking into the binding site of COX-2, which revealed that 2 might have strong inhibition efficacy against COX-2 compared to 3.
Additional file 1 of Prompt antimicrobial therapy and source control on survival and defervescence of adults with bacteraemia in the emergency department: the faster, the better
Creators: name: Lee, Ching-Chi
name: Chen, Po-Lin
name: Ho, Ching-Yu
name: Hong, Ming-Yuan
name: Hung, Yuan-Pin
name: Ko, Wen-Chien
Publisher: name: figshare
Year: 2024
Subjects: subject: Space Science
subject: Medicine
subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Immunology
subject: FOS: Clinical medicine
subject: Developmental Biology
subject: Cancer
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Computational Biology

description: Additional file 1.
MOESM4 of A set of microsatellite markers to differentiate Plasmodium falciparum progeny of four genetic crosses
Creators: name: Figan, Christine
name: SĂĄ, Juliana
name: Jianbing Mu
name: Melendez-Muniz, Viviana
name: Liu, Chia
name: Wellems, Thomas
Publisher: name: figshare
Year: 2018
Subjects: subject: Space Science
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Evolutionary Biology
subject: Ecology
subject: 69999 Biological Sciences not elsewhere classified
subject: Developmental Biology

description: Additional file 4. â Mixed Sample Electropherogramsâ shows representative results from mixed DNA microsatellite typing.
Structural modelling
Creators: name: ITC-CNR
name: Stress S.C.Ar.L.
Publisher: name: Zenodo
Year: 2019
Subjects: re4 project
cdw materials
prefabricated elements
building refurbishment
reuse
recycling

description: Project deliverable D3.3 reports the structural modelling which supports the design development with regards to seismic performance of primary elements installed in the building context with particular reference to the mockup for seismic test to be performed.
title: Πληροφορική Κινηματογραφία
title: ΕΡΓΑΛΕΙΑ, ΕΝΝΟΙΕΣ ΚΑΙ ΣΤΡΑΤΗΓΙΚΕΣ ΣΚΗΝΟΘΕΣΙΑΣ
titleType: AlternativeTitle
Creators: name: Kyriakoulakos, Panagiotis
Publisher: name: Kallipos, Open Academic Editions
Year: 2016
Subjects: ΓΡΑΦΙΚΑ ΥΠΟΛΟΓΙΣΤΩΝ
Computer Animation

description: Χάρη στη χρήση γραφικών με υπολογιστή για την υλοποίηση κινούμενων εικόνων γεννήθηκε ένας νέος οπτικοακουστικός κλάδος, η πληροφορική κινηματογραφία και ένας νέος τύπος δημιουργού, ο πληροφορικός κινηματογραφιστής. Αν και είναι ευρύτερα γνωστό ότι το εργαλείο δουλειάς του πληροφορικού κινηματογραφιστή είναι ο υπολογιστής, λίγοι γνωρίζουν με ποιον τρόπο κατασκευάζονται αυτές οι εικόνες. Η δημιουργική δραστηριότητα καλύπτεται από ένα πέπλο μυστηρίου που συντηρεί το μύθο του δημιουργού-μάγου, ο οποίος χρησιμοποιεί τον υπολογιστή σαν ένα μαγικό ραβδί απ’ όπου ξεπηδούν εικόνες.
Ένα μεγάλο μέρος αυτής της πρακτικής συνίσταται στον χειρισμό τρισδιάστατων αντικειμένων σ’ ένα νοητό τρισδιάστατο χώρο που απαιτεί από την πλευρά του πληροφορικού κινηματογραφιστή τη χάραξη νέων στρατηγικών σκηνοθεσίας. Θα πρέπει να εφευρεθούν οι σωστές αναλογίες γι’ αυτόν τον νέο τρόπο παρουσίασης που προτείνει η εργαλειοθήκη της πληροφορικής κινηματογραφίας.
Παίρνοντας την εργαλειοθήκη αυτή ως σημείο εκκίνησης, θα δώσουμε βάρος στη σχέση που διατηρεί μαζί της ο πληροφορικός κινηματογραφιστής (κεφ. 1). Το πανόραμα των σκηνοθετικών τεχνασμάτων, που εφαρμόστηκαν στη διάρκεια της σύντομης ιστορίας της πληροφορικής κινηματογραφίας, θα μας επιτρέψει να διακρίνουμε τέσσερις σταθερές ιδιότητες του ψηφιακού χώρου (κεφ. 2). Οι σχέσεις του πεδίου απεικόνισης και του πεδίου δεδομένων θα αποτελέσουν το θέμα του επόμενου κεφαλαίου (κεφ. 3), το οποίο θα καταλήξει στα χαρακτηριστικά των σκηνοθετικών στρατηγικών στη μη διαδραστική ταινία. Στη συνέχεια θα εξετάσουμε τη σχέση του θεατή με την εικόνα που του παρουσιάζεται, υπό το φως της διάδρασης, μιας τεχνικής που ευνοεί την παρέμβαση στο προσομοιωμένο περιβάλλον της δράσης. Τέλος θα παρουσιάσουμε επιλεγμένες στρατηγικές σκηνοθεσίας στη διαδραστική ταινία. (κεφ. 4).
Detection of magnetized quark-nuggets, a candidate for dark matter
Creators: name: VanDevender, J. Pace
name: VanDevender, Aaron P.
name: Sloan, T.
name: Swaim, Criss
name: Wilson, Peter
name: Schmitt, Robert. G.
name: Zakirov, Rinat
name: Blum, Josh
name: Cross, James L.
name: McGinley, Niall
Publisher: name: arXiv
Year: 2017
Subjects: subject: Astrophysics of Galaxies (astro-ph.GA)
subject: FOS: Physical sciences

description: Quark nuggets are theoretical objects composed of approximately equal numbers of up, down, and strange quarks and are also called strangelets and nuclearites. They have been proposed as a candidate for dark matter, which constitutes about 85% of the universe's mass and which has been a mystery for decades. Previous efforts to detect quark nuggets assumed that the nuclear-density core interacts directly with the surrounding matter so the stopping power is minimal. Tatsumi found that quark nuggets could well exist as a ferromagnetic liquid with an approximately 10 trillion Tesla magnetic field. We find that the magnetic field produces a magnetopause with surrounding plasma, as the earth's magnetic field produces a magnetopause with the solar wind, and substantially increases their energy deposition rate in matter. We use the magnetopause model to compute the energy deposition as a function of quark-nugget mass and to analyze testing the quark-nugget hypothesis for dark matter by observations in the air, water, and land. We conclude the water option is most promising.
description: 14 pages, 10 figures, This is a post-peer-review, pre-copy-edit version of an article published in Scientific Reports. The final authenticated version is available open source online at: https://dx.doi.org/10.1038/s41598-017-09087-3 or https://www.nature.com/articles/s41598-017-09087-3
إتاحة البيانات البحثية الأولية في قطاعي العلوم البحتة والتطبيقية: دراسة تحليلية على عينة من الدوريات المصرية المکشَّفة في قاعدة بيانات (ISI Web of Science)
Creators: name: زكريا،محمود شريف احمد
Publisher: name: Zenodo
Year: 2020
Subjects: البيانات البحثية الأولية. إتاحة البيانات. المواد التکميلية. الدوريات العلمية. العلوم البحتة. العلوم التطبيقية

description: تعنى هذه الدراسة بمناقشة ظاهرة "البيانات البحثية الأولية"، تلک التي يتعذر تضمينها بمحتوى المقالات المقدمة للنشر بالدوريات العلمية- مثل الاستبانات والجداول الإلکترونية والأشکال البيانية وغيرها- وذلک لأسباب تتعلق بالقيود المفروضة على طول هذه المقالات وفقًا لسياسات الناشرين، على الرغم من أهمية تلک البيانات بالنسبة لکلٍ من القراء والمحکمين. ولکن، في ظل البيئة الإلکترونية، أصبح من الممکن إتاحة هذه البيانات من خلال عددٍ من الخيارات المطروحة، مثل: المستودعات الرقمية أو من خلال ما يعرف بالمواد التکميلية التي يُخصص لها مساحات تخزينية محددة على موقع الدورية العلمية أو موقع الناشر نفسه. وتهدف هذه الدراسة إلى تحليل البيانات البحثية الأولية في قطاعي العلوم البحتة والتطبيقية استنادًا إلى عينة من الدوريات المصرية المنشورة خلال سنة 2018 (31 دورية)، وتوسلًا بأسلوب تحليل المحتوى وقائمة مراجعة کأداة أساسية لجمع البيانات، أعدت لهذا الغرض. بلغ عدد المقالات المصحوبة بمواد تکميلية 622 مقالة، اشتملت على 866 من الملفات التکميلية التي تعکس طبيعة البيانات البحثية الأولية المتصلة بمقالات العينة. أوضحت النتائج أن البيانات المضمنة بمحتوى المواد التکميلية وزعت على خمس فئات أساسية هي: الإيضاحيات (39.6%)، والبيانات الإحصائية (31.6%)، والبيانات المختلطة (19.2%)، والبيانات النصية (5.1%)، والوسائط المتعددة (4.5%)، حيث جاء معظمها على هيئة ملفات بصيغةMS WORD (36%) وصيغة PDF (32.2%). کما اتضح أن محتوى المواد التکميلية من بيانات بحثية أولية يرتبط ببعض أقسام المقالات عينة الدراسة، سيما أقسام: النتائج (48.73%) والمواد والمناهج (16.63%) والمناقشات (3.58%) على الترتيب. وأوصت الدراسة بضرورة العمل على نشر ثقافة إتاحة البيانات البحثية الأولية بين الباحثين في العالم العربي في مختلف مجالات المعرفة الإنسانية.
A Schiff Base with Polymorphic Structure (Z′ = 2): Investigations with Computational Techniques and in Silico Predictions
Creators: name: Şahin, Songül
name: Can, Nisa Nur
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified

description: In this study, we report a newly synthesized Schiff base molecule named (E)-N-(2-chloropyridin-3-yl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)methanimine. We also report its structural, chemical, surface, and electronic properties, potential targets, drug-likeness, ADME and toxicity profile, and docking studies for the main protease (Mpro) of SARS-CoV-2. The scope of this study includes the topological and electronic properties, intermolecular interactions, physicochemical and pharmacokinetic properties, metabolic pathways, toxicity endpoints, blood–brain barrier (BBB) permeability, and intestinal absorption activities. We performed the above analyses using bioinformatics/chemoinformatics tools and computational techniques. The topic crystal/compound (TC) contains two crystallographically independent molecules in the asymmetric unit (Z′ = 2). TC is open to attack by electrophilic and nucleophilic species and is a soft, chemically reactive, kinetically unstable material. There are no deviations from the known drug-likeness rules. BBB penetration and GI absorption of TC are possible. The docking values of the complex Mpro/TC and Mpro/native ligand N3 were calculated to be −8.10 and −7.11 kcal/mol, respectively. Therefore, we can say that TC is a potential Mpro inhibitor and can be investigated for further laboratory studies.
On the $L^p$ boundedness of wave operators for two-dimensional Schrödinger operators with threshold obstructions
Creators: name: Erdogan, Burak
name: Goldberg, Michael
name: Green, William R.
Publisher: name: arXiv
Year: 2017
Subjects: subject: Analysis of PDEs (math.AP)
subject: Mathematical Physics (math-ph)
subject: FOS: Mathematics
subject: FOS: Physical sciences

description: Let $H=-Δ+V$ be a Schrödinger operator on $L^2(\mathbb R^2)$ with real-valued potential $V$, and let $H_0=-Δ$. If $V$ has sufficient pointwise decay, the wave operators $W_{\pm}=s-\lim_{t\to \pm\infty} e^{itH}e^{-itH_0}$ are known to be bounded on $L^p(\mathbb R^2)$ for all $1< p< \infty$ if zero is not an eigenvalue or resonance. We show that if there is an s-wave resonance or an eigenvalue only at zero, then the wave operators are bounded on $L^p(\mathbb R^2)$ for $1 < p
description: Revised according to referee's comments. 22 pages, to appear in J. Funct. Anal
Central role of T helper 17 cells in chronic hypoxia-induced pulmonary hypertension
Creators: name: Maston, Levi
name: T Jones, David
name: Giermakowska, Wieslawa
name: Howard, Tamara
name: L. Cannon, Judy
name: Wang, Wei
name: Wei, Yongyi
name: Xuan, Weimin
name: Resta, Thomas C.
name: Gonzalez bosc, Laura
Publisher: name: Health Research Alliance
Year: 2019
Subjects: classificationCode: 310908
subject: Animal physiology - biophysics
classificationCode: 310909
subject: Animal physiology - cell
classificationCode: 310910
subject: Animal physiology - systems

description: Inflammation is a prominent pathological feature in
pulmonary arterial hypertension, as demonstrated by pulmonary vascular infiltration of inflammatory cells, including T and B lymphocytes.
However, the contribution of the adaptive immune system is not well characterized in pulmonary hypertension caused by chronic hypoxia. CD4 T cells are required for initiating and maintaining inflammation, suggesting that these cells could play an important role
in the pathogenesis of hypoxic pulmonary hypertension. Our objective was to test the hypothesis that CD4 T cells, specifically the T helper 17 subset, contribute to chronic hypoxia-induced pulmonary hypertension.
We compared indices of pulmonary hypertension resulting from chronic hypoxia (3 wk) in wild-type mice and recombination–activating gene 1 knockout mice (RAG1 / , lacking mature T and B cells). Separate sets of mice were adoptively transferred with CD4 ,
CD8 , or T helper 17 cells before normoxic or chronic hypoxic
exposure to evaluate the involvement of specific T cell subsets.
RAG1 / mice had diminished right ventricular systolic pressure and
arterial remodeling compared with wild-type mice exposed to chronic
hypoxia. Adoptive transfer of CD4 but not CD8 T cells
restored the hypertensive phenotype in RAG1 / mice. Interestingly,
RAG1 / mice receiving T helper 17 cells displayed evidence of
pulmonary hypertension independent of chronic hypoxia. Supporting
our hypothesis, depletion of CD4 cells or treatment with SR1001, an
inhibitor of T helper 17 cell development, prevented increased pressure
and remodeling responses to chronic hypoxia. We conclude that
T helper 17 cells play a key role in the development of chronic
hypoxia-induced pulmonary hypertension.
Additional file 4: of Operative Treatment of Intra-Articular Distal Radius Fractures With versus Without Arthroscopy: study protocol for a randomised controlled trial
Creators: name: Mulders, Marjolein
name: Selles, Caroline
name: Colaris, Joost
name: Peters, Rolf
name: Heijl, Mark Van
name: Cleffken, Berry
name: Schep, Niels
Publisher: name: figshare
Year: 2018
Subjects: subject: Biochemistry
subject: Cell Biology
subject: Ecology
subject: FOS: Biological sciences
subject: 69999 Biological Sciences not elsewhere classified

description: Palmer classification for TFCC acute traumatic tears. (PDF 118Â kb)
Additional file 1: of Transcriptome analyses of reprogrammed feather / scale chimeric explants revealed co-expressed epithelial gene networks during organ specification
Creators: name: Lai, Yung-Chih
name: Liang, Ya-Chen
name: Jiang, Ting-Xin
name: Widelitz, Randall
name: Wu, Ping
name: Chuong, Cheng-Ming
Publisher: name: figshare
Year: 2018
Subjects: subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Biological Sciences not elsewhere classified
subject: Developmental Biology

description: Table S1. List of RNA-Seq samples. (DOCX 84 kb)
An Arithmetic Count of the Lines on a Smooth Cubic Surface
Creators: name: Kass, Jesse Leo
name: Wickelgren, Kirsten
Publisher: name: arXiv
Year: 2017
Subjects: subject: Algebraic Geometry (math.AG)
subject: Algebraic Topology (math.AT)
subject: FOS: Mathematics
subject: Primary 14N15, Secondary 14F42, 14G27

description: We give an arithmetic count of the lines on a smooth cubic surface over an arbitrary field $k$, generalizing the counts that over $\mathbb{C}$ there are $27$ lines, and over $\mathbb{R}$ the number of hyperbolic lines minus the number of elliptic lines is $3$. In general, the lines are defined over a field extension $L$ and have an associated arithmetic type $α$ in $L^*/(L^*)^2$. There is an equality in the Grothendieck-Witt group $\operatorname{GW}(k)$ of $k$ $$\sum_{\text{lines}} \operatorname{Tr}_{L/k} \langle α\rangle = 15 \cdot \langle 1 \rangle + 12 \cdot \langle -1 \rangle, $$ where $\operatorname{Tr}_{L/k}$ denotes the trace $\operatorname{GW}(L) \to \operatorname{GW}(k)$. Taking the rank and signature recovers the results over $\mathbb{C}$ and $\mathbb{R}$. To do this, we develop an elementary theory of the Euler number in $\mathbb{A}^1$-homotopy theory for algebraic vector bundles. We expect that further arithmetic counts generalizing enumerative results in complex and real algebraic geometry can be obtained with similar methods.
description: 34 pages. Accepted for publication in Compositio Mathematica
title: Lessons in Digital Electronics
title: Μαθήματα Ψηφιακών Ηλεκτρονικών
Creators: name: Liaperdos, John
Publisher: name: Kallipos, Open Academic Editions
Year: 2016
Subjects: Electronics
Digital Electronics
Electronic Circuits
Digital Logic
Ηλεκτρονικά
Ψηφιακά Ηλεκτρονικά
Ηλεκτρονικά Κυκλώματα
Ψηφιακή Λογική

description: This book includes a series of introductory lessons in Digital Electronics that present the fundamentals of digital logic (arithmetic systems, Boolean algebra, etc.) and its application to the design of combinational and sequential digital circuits. Methods for the analysis and synthesis of simple state machines are also presented.
description: Το βιβλίο περιλαμβάνει σειρά μαθημάτων στα Ψηφιακά Ηλεκτρονικά, με τα οποία επιχειρείται η εισαγωγική παρουσίαση των θεμελιωδών αρχών της ψηφιακής λογικής (αριθμητικά συστήματα, άλγεβρα Boole, κ.λπ.) και των εφαρμογών τους στη σχεδίαση συνδυαστικών και ακολουθιακών ψηφιακών κυκλωμάτων. Παρουσιάζονται, επίσης, μέθοδοι ανάλυσης και σύνθεσης απλών μηχανών καταστάσεων.
Experimental Spectroscopic, DFT, Molecular Docking, and Molecular Dynamics Simulation Investigations on m-Phenylenediamine (Monomer and Trimer)
Creators: name: Fatima, Aysha
name: Ali, Akram
name: Rajan, Ramya
name: Verma, Indresh
name: Muthu, S.
name: Siddiqui, Nazia
name: Garg, Pankaj
name: Javed, Saleem
Publisher: name: Taylor & Francis
Year: 2022
Subjects: Biophysics
Biochemistry
Physical Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified

description: The DFT approach has studied experimental spectroscopic molecular docking simulations of m-Phenylenediamine (m-PD) with quantum calculations. A molecular dynamics simulation is used to explore biomolecular stability. VEDA successfully carried out complete tasks for the distribution of potential energy. 1H-NMR and 13C-NMR shifts were assessed by the GIAO method, and results were compared with experimental spectra. TDDFT method and PCM solvent model were used to analyze electronic properties such as UV-Vis (in the gas phase, ethanol, and DMSO) and compared with the experimental UV-Vis spectra. The HOMO/LUMO energy results emphasize adequate charge transfer within the molecule. The electron excitation analysis was completed. Studies of donor-acceptor connections were performed using NBO analysis. The MEP surface analysis was carried out to show the charge distribution in the molecule. The degree of relative localization of electrons was analyzed using the ELF diagram. The Fukui functional analysis to find probable sites of attack by various substituents. Hirshfeld surface showed m-PD was stabilized primarily by forming H–H/H–N/C–H contacts. Biological studies like molecular docking were done with eight different receptors to find the best ligand-protein interactions. Molecular Dynamic Simulation was used to calculate the binding free energy of complex and to validate the inhibitory potency. This study helps in understanding the structural properties of compounds which in turn aids in elucidating the mechanism of a chemical reaction and helps in designing new reactions and catalysts. The main objective is to study structures and their properties by simulating chemical systems to provide accurate, reliable, and comprehensive data at an atomic level.
MOESM3 of A scalable method to quantify the relationship between urban form and socio-economic indexes
Creators: name: Venerandi, Alessandro
name: Quattrone, Giovanni
name: Capra, Licia
Publisher: name: figshare
Year: 2018
Subjects: subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics

description: Additional file 3. Here we provide correlation plots for each metric of urban form and IMD, for the six cities under study. (pdf)
Synthesis, Biochemical Characterization, and in-Silico Investigations of Acyl-3-(Ciprofloxacinyl) Thioureas as Inhibitors of Carbonic Anhydrase-II
Creators: name: Saeed, Aamer
name: Ejaz, Syeda Abida
name: Saeed, Maria
name: Channar, Pervaiz Ali
name: Aziz, Mubashir
name: Fayyaz, Ammara
name: Zargar, Seema
name: Wani, Tanveer A.
name: Alanazi, Humidah
name: Alharbi, Mona
name: Iqbal, Jamshed
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Microbiology
subject: FOS: Biological sciences
subject: Pharmacology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified

description: A new series of 1-(acyl/aroyl)-3-(ciprofloxacinyl) thioureas (5a–o) was synthesized by the reaction of ciprofloxacin (4) in dry acetone with acyl isothiocyanate intermediate (3). The synthesized compounds were characterized by FT-IR, 1H-NMR, and 13C-NMR. Furthermore, the synthesized compounds were tested for inhibitory potential against carbonic anhydrase (CA-II) and 15 lipoxygenase (LOX) enzymes. The tested compounds exhibited maximum inhibition of CA-11 with moderate anti-inflammatory potential, at the same concentration, i.e. 100 µM, therefore, can be considered as the selective inhibitors of CA-II. Among the tested derivatives 5g showed remarkable inhibitory activity against CA enzyme with IC50 value of 0.97 ± 0.11 µM and this derivative exhibited approximately 40% inhibition of 15-LOX, indicating that compound has moderate anti-inflammatory properties. The molecular docking studies, density functional theory (DFT) calculations, and molecular dynamic (MD) simulation studies were performed to evaluate their binding affinities, stability, and chemical reactivity within the active pocket of the targeted enzymes. The docking analysis and MD simulation studies revealed that the most active inhibitor 5g showed important interactions within the binding pockets of CA-II and may be responsible for the inhibitory activity of the compound toward the targeted enzymes. Therefore, the screened derivatives provided an outstanding platform for further development of CA inhibitors.