bluuebunny/crossref_metadata_2025_split huggingface dataset:
Screening of potential inhibitors for COVID-19 main protease from phytoconstituents of Tectona grandis Linn: application of molecular modeling studies
Authors: K Anoop , K Varun T , K Ajeesh A , A Aravind , M Muhammad Azharuddin , P Praveen , P Sayeed Ali M , E Jayadevi Variyar 
Published: April 2020

Abstract
The recent outbreak of novel coronavirus disease, COVID‐19 has created a threat to human population across the world. The unavailability of specific therapeutics and vaccines, demands the sincere efforts in this direction. Main Proteases of this novel Coronavirus (SARS‐CoV‐2) play critical role during the disease propagation, and hence represents a crucial target for the drug discovery. Reported phytoconstituents of T. grandis Linn were prepared for docking evaluation. The current objective of the study is to identify some naturally occurring product from Tectona grandis Linn. and evaluate its binding activity against COVID‐19 Major protease as novel Coronavirus (SARS‐CoV‐2) target through in silico docking studies. The study results showed that all the selected phytoconstituents showed binding energy ranging between -7.723 to -1.524 kcal/mol. Barleriaquinone-I exhibited highest binding affinity ‐7.723 Kcal/mol and strong, stable interactions with the amino acid residues present on the active site of COVID‐19 Main Protease. Our findings suggest that these phytoconstituents molecules can be used as potential inhibitors against COVID‐19 Main Protease. However, further investigation and validation of these inhibitors against SARS‐CoV‐2 are needed to claim their candidacy for clinical trials
Модель поведения гранулярного ВТСП во внешнем магнитном поле: температурная эволюция гистерезиса магнитосопротивления
Authors: Семенов С.В. , Балаев Д.А. 
Published: April 2020

Abstract A model for describing the magnetoresistance behavior in a granular high-temperature superconductor (HTS) that has been developed in the last decade explains a fairly extraordinary form of the hysteretic R ( H ) dependences at T = const and their hysteretic features, including the local maximum, the negative magnetoresistance region, and the local minimum. In the framework of this model, the effective field B _eff in the intergrain medium has been considered, which represents a superposition of the external field and the field induced by the magnetic moments of HTS grains. This field can be written in the form B _eff( H ) = H + 4πα M ( H ), where M ( H ) is the experimental field dependence of the magnetization and α is the parameter of crowding of the magnetic induction lines in the intergrain medium. Therefore, the magnetoresistance is a function of not simply an external field, but also the “internal” effective field R ( H ) = f ( B _eff( H )). The magnetoresistance of the granular YBa_2Cu_3O_7 – δ HTS has been investigated in a wide temperature range. The experimental hysteretic R ( H ) dependences obtained in the high -temperature range (77–90 K) are well explained using the developed model and the parameter α is 20–25. However, at a temperature of 4.2 K, no local extrema are observed, although the expression for B _eff( H ) predicts them and the parameter α somewhat increases (~30–35) at this temperature. An additional factor that must be taken into account in this model can be the redistribution of the microscopic current trajectories, which also affects the dissipation in the intergrain medium. At low temperatures under the strong magnetic flux compression (α ~ 30–35), the microscopic trajectories of the current I _ m can change and tunneling through the neighboring grain is preferred, but the angle between I _ m and B _eff will be noticeably smaller than 90°, although the external (and effective) field direction is perpendicular to the macroscopic current direction.
Синтез и исследование электрических свойств диарсенида трикадмия с наногранулами MnAs
Authors: Сайпулаева Л.А. , Гаджиалиев М.М. , Пирмагомедов З.Ш. , Эфендиева Т.Н. , Алибеков А.Г. , Абдулвагидов Ш.Б. , Мельникова Н.В. , Захвалинский В.С. , Маренкин С.Ф. 
Published: April 2020

Синтезированы образцы диарсенида трикадмия с наногранулами MnAs (MnAs --- 44.7 mol.&#37;). Структура образцов исследована методами рентгенофазного анализа и электронной микроскопии. Исследованы электрические свойства диарсенида трикадмия с наногранулами MnAs в интервале температур 77-372 K. Обнаружено, что вольт-амперные характеристики симметричны относительно инверсии знака напряжения при данной температуре, их отклонение от омичности при определенном пороговом значении напряжения и уменьшение участка омичности с ростом температуры обусловлены увеличением вероятности пробоя в поле выше 5&#183;104 V/m. Ключевые слова: нанокомпозиты, вольт-амперные характеристики, сопротивление, отрицательный температурный коэффициент, тепловой пробой.
Pemantual Dan Pembiasan Gelombang Elektromagnetik Terpolarisasi-p Pada Bidang Batas Kanan Bahan Antiferomagnetik FeF2 Di Dalam Konfigurasi Faraday
Authors: Purwarini Diah , Marjunus Roniyus , Syafriyadi Syafiadi 
Published: April 2020

Telah dilakukan penelitian teoretis mengenai pemantulan dan pembiasan gelombang elektromagnetik terpolarisasi-p pada bidang batas kanan bahan antiferomagnetik FeF2 pada Konfigurasi Faraday (konﬁgurasi dengan medan magnet luar yang konstan dan homogen dipasang sejajar terhadap bidang datang). Penelitian ini dilakukan untuk membandingkan reflektansi dan transmitansi antara sisi kiri yang telah diperoleh dari penelitian sebelumnya dengan yang dilakukan dalam penelitian ini. Dari penelitian teoretis ini diperoleh hasil bahwa reflektansi dan transmitansi di sisi kanan bahan bersifat resiprok yang berarti tidak terjadi perubahan nilai ketika terjadi perubahan tanda (arah) medan magnet dari luar maupun sudut datang . Pada penelitian teoretis ini, reflektansi dan transmitansi gelombang elektromagnetik pada bidang batas kanan dan kiri bahan memiliki nilai dan sifat yang sama, kecuali pada reflektansi saat frekuensi resonansi (52,45 cm-1) yaitu sebesar (pada sisi kanan) dan (pada sisi kiri).
RANCANG BANGUN SISTEM MONITORING KUALITAS PH AIR KERAMBA IKAN BERBASIS ARDUINO DI TELAGA NGEBEL KABUPATEN PONOROGO
Authors: Pahlawi Muhammad Ega , Kurniawan Edy , Desriyanti Desriyanti 
Published: April 2020

Kematian ikan suatu danau kadang terjadi akibat kualita ar yang tidak termonitoring dengan baik di danau tersebut, kemudian petani akan mengalami kerugian akibat hal tersebut. Untuk itu alat ini dibat untuk memonitoring kualitas air berdasarkan kadar PH air.sistem pada alat ini bertujuan untuk memberika peingatan dini ke peternak ikan untuk mengetahui ketika kualitas air danau sudah mendekati ambang batas berbahaya sehingg peternak ikan dapat segera mengatisipasinya untuk menghindari kerugian atas fenomena tersebut dapat diminimalisir. Selain itu data kualitas air yang diukur oleh sensor akan di teruskan ke petani ikan sehingga petani dapat mengetahuinya ketika tidak diarea tambak menggunakan pesan singkat sms. Pada saat sensor mendetesi kadar pH normal dengan rage pH 5-9 maka alat akan menyalakan lampu led berwarna hijau, pada saat sensor mendeteksi kadar pH tinggi dengan pH ≤ 4.9 maka alat akan menyalakan lampu led berwarna merah dan mengirimkan notifikasi ke peternak ikan tambakan, begitupun ketika sensor mendeteksi kadar pH rendah dengan pH ≥9.1 maka alat akan menyalakan lampu led berwarna kuning kemudian mengirimkan notifikasi ke peternak ikan. Diharapkan dengan dibuatnya alat ini masyarakat sekitar terutama peternak ikan dapat memantau kualitas air dengan mudah.
Sustaining Transformation by Evidence Mobilisation (STEM)Club in the North East of England
Authors: Haining Shona , Naughton Joanne , Lambert Mark 
Published: April 2020

In 2016 Sustainability and Transformation Partnerships were formed across the whole of England, bringing together care providers with commissioners and local authorities to plan local delivery of health and social care.
Within this context, a small group of leaders working in broadly “evidence roles” within healthcare in the North East and North Cumbria (NENC), began discussing how those with the skills to support evidence-based practice might be able to better support healthcare decision-making at the system-wide level. The group focussed on the need for cultural change and making personal connections. Rather than provide “evidence products”, our aim was to build relationships between policy and decision makers and those in evidence roles. We agreed that we needed to:

Develop a network of local people working in evidence roles in the healthcare field (STEMClub).

Link local health library and knowledge services staff (LKS) into the work streams of the Sustainability and Transformation Partnership (now the Integrated Care System).

Raise awareness and gain support among senior stakeholders in the ICS, NHS England (NHSE), Public Health England (PHE) and Health Education England (HEE) of the aims of STEMClub.

This case study describes our progress to date in developing the network and supporting the work of healthcare decision-makers and policy makers in the North East and North Cumbria.
Strategi Pengembangan Usaha Madu Dengan Pendekatan Business Model Canvas (Studi Kasus: UMKM Toko Pelawan Desa Namang Kabupaten Bangka Tengah)
Authors: Rahmatang Rahmatang , Evahelda Evahelda , Agustina Fournita 
Published: April 2020

UMKM Toko Pelawan merupakan salah satu UMKM penghasil madu yang telah memiliki brand image. Meskipun usaha ini telah beriri cukup lama, akan tetapi masih ada beberapa hal yang perlu diperbaiki terutama pada inovasi serta permasalahan yang dialami berkaitan dengan banyaknya pesaing yang membuat produk serupa dan strategi yang diterapkan kurang efektif. Tujuan dalam penelitian ini, yaitu 1) mengidentifikasi model bisnis yang diterapkan di UMKM Toko Pelawan dengan pendekatan sembilan elemen business model canvas, yaitu customer segments, value propositions, channels, customer relationship, revenue streams, key resources, key activities, key partnership, cost structure. 2) Merumuskan alternatif strategi yang paling tepat di UMKM Toko Pelawan untuk mengembangkan usahanya dengan pendekatan business model canvas. Metode penelitian ini adalah analisis kualitatif yang terdiri analisis deskriptif dan analisis SWOT. Hasil dari penelitian ini bahwa UMKM Toko Pelawan telah memenuhi kesembilan elemen dari business model canva. Namun, model bisnis di UMKM Toko Pelawan saat ini masih memiliki kelemahan, sehingga menciptakan strategi yang dihasilkan dari perbaikan business model canvas seperti menambah agen, perlu menambah jenis lebah madu dan menambah rumah sarang lebah madu, membuat gerai yang lebih menarik dan nyaman, membuat kartu member, penambahan modal usaha, perlu memodifikasi bentuk dan ukuran kemasan yang bervariasi, melakukan pelatihan bagi anggota atau karyawan, perlu adanya kerja sama tertulis yang sah secara hukum.
Peningkatan Hasil Belajar Siswa Dalam Pembelajaran Globalisasi Menggunakan Pendekatan Inkuiri
Authors: Asih Sri 
Published: April 2020

Abstrak. Tujuan penelitian ini adalah untuk mengetahui peningkatan hasil belajar siswa dalam pembelajaran globalisasi menggunakan pendekatan inkuiri. Metode Penelitian yang digunakan dalam penelitian ini adalah metode penelitian deskriptif. Penelitian ini dilakukan padaÂ siswa kelas IV SDN Pegajahan 1 sebanayak 39 siswa. Teknik penarikan data menggunakan teknik tes dan teknis non tes. Hasil Penelitian menunjukan bahwa hasil belajar siswa dalam pembelajaran globalisasi menggunakan pendekatan inkuiri meningkat pada setiap siklusnya, dapat dilihat pada pra siklus nilai rata â€“ rata siswa sebesar 58,97 dengan persentase ketuntasan klasikal 41,03%, sedangkan pada siklus I nilai rata â€“ rata naik menjadi 60,13 dengan persentase ketuntasan 43,09% dan pada siklus II nilai rata â€“ rata naik menjadi 85,51 dengan persentase 94,87%.Kata Kunci: Hasil Belajar, Inkuri, PKn
Питання кримінальної відповідальності та запобігання корупційним кримінальним правопорушенням у положеннях окремих міжнародних документів
Authors: Боровик А. 
Published: April 2020

У статті розглянуто питання кримінальної відповідальності та запобігання корупційним кримінальним правопорушенням у положеннях окремих міжнародних документів – конвенцій, резолюцій, декларацій, модельних кодексів тощо. Встановлено, що основні міжнародні документи, які регулюють питання міжнародного співробітництва різних держав світу в сфері кримінальної відповідальності та запобігання корупційним кримінальним правопорушенням, були ухвалені у період з 1975 по 2010 рр., однак лише окремі з них ратифіковані Україною.
Hydrothermale Synthese von konjugierten Polymeren am Beispiel von Pyrronpolymeren und Polybenzimidazolen
Authors: Taublaender M. Josef , Mezzavilla Stefano , Thiele Sophia , Glöcklhofer Florian , Unterlass Miriam M. 
Published: April 2020

AbstractVerschiedene Polyimide und Polyamide wurden in letzter Zeit durch hydrothermale Synthese in nichts als H2O unter Hochdruck‐ und Hochtemperaturbedingungen hergestellt. Keines dieser Polymere weist jedoch ein konjugiertes Polymerrückgrat auf. Hiermit berichten wir über eine Erweiterung des synthetischen Anwendungsbereichs dieser einfachen und von Natur aus umweltfreundlichen Polymerisationstechnik auf die Herstellung von konjugierten Polymeren. Ausgewählte Vertreter von zwei verschiedenen Polymerklassen, Pyrronpolymere und Polybenzimidazole, wurden hydrothermal synthetisiert. Neben einer mechanistischen Diskussion der Polymerbildung wird auch eine elektrochemische Charakterisierung des vielversprechendsten Produktes präsentiert.
Effect of Regiochemistry and Methylation on the Anticancer Activity of a Ferrocene‐Containing Organometallic Nucleoside Analogue
Authors: Ismail Media K. , Khan Zahra , Rana Marium , Horswell Sarah L. , Male Louise , Nguyen Huy V. , Perotti Alessio , Romero‐Canelón Isolda , Wilkinson Edward A. , Hodges Nikolas J. , Tucker James H. R. 
Published: April 2020

AbstractFour new bis‐substituted ferrocene derivatives containing either a hydroxyalkyl or methoxyalkyl group and either a thyminyl or methylthyminyl group have been synthesised and characterised by a range of spectroscopic and analytical techniques. They were included in a structure‐activity‐relationship (SAR) study probing anticancer activities in osteosarcoma (bone cancer) cell lines and were compared with a known lead compound, 1‐(S,Rp), a nucleoside analogue that is highly toxic to cancer cells. Biological studies using the MTT assay revealed that a regioisomer of ferronucleoside 1‐(S,Rp), which only differs from the lead compound in being substituted on two cyclopentadienyl rings rather than one, was over 20 times less cytotoxic. On the other hand, methylated derivatives of 1‐(S,Rp) showed comparable cytotoxicities to the lead compound. Overall these studies indicate that a mechanism of action for 1‐(S,Rp) cannot proceed through alcohol phosphorylation and that its geometry and size, rather than any particular functional group, are crucial factors in explaining its high anticancer activity.
Boron‐Made N2: Realization of a B≡B Triple Bond in the B2Al3− Cluster
Authors: Fedik Nikita , Mu Chaonan , Popov Ivan A. , Wang Wei , Wang Jie , Wang Haopeng , Bowen Kit H. , Boldyrev Alexander I. , Zhang Xinxing 
Published: April 2020

AbstractUntil now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner. Herein, we report an alternative route of designing the B≡B bonds based on the assumption that by acquiring two extra electrons, an element with the atomic number Z can have properties similar to those of the element with the atomic number Z+2. Specifically, we show that due to the electron donation from Al to B, the negatively charged B≡B kernel in the B2Al3− cluster mimics a triple N≡N bond. Comprehensive computational searches reveal that the global minimum structure of B2Al3− exhibits a direct B–B distance of 1.553 Å, and its calculated electron vertical detachment energies are in excellent agreement with the corresponding values of the experimental photoelectron spectrum. Chemical bonding analysis revealed one σ and two π bonds between the two B atoms, thus confirming a classical textbook B≡B triple bond, similar to that of N2.
Photoinduced and Thermal Single‐Electron Transfer to Generate Radicals from Frustrated Lewis Pairs
Authors: Holtrop Flip , Jupp Andrew R. , van Leest Nicolaas P. , Paradiz Dominguez Maximilian , Williams René M. , Brouwer Albert M. , de Bruin Bas , Ehlers Andreas W. , Slootweg J. Chris 
Published: April 2020

AbstractArchetypal phosphine/borane frustrated Lewis pairs (FLPs) are famed for their ability to activate small molecules. The mechanism is generally believed to involve two‐electron processes. However, the detection of radical intermediates indicates that single‐electron transfer (SET) generating frustrated radical pairs could also play an important role. These highly reactive radical species typically have significantly higher energy than the FLP, which prompted this investigation into their formation. Herein, we provide evidence that the classical phosphine/borane combinations PMes3/B(C6F5)3and PtBu3/B(C6F5)3both form an electron donor–acceptor (charge‐transfer) complex that undergoes visible‐light‐induced SET to form the corresponding highly reactive radical‐ion pairs. Subsequently, we show that by tuning the properties of the Lewis acid/base pair, the energy required for SET can be reduced to become thermally accessible.
Through‐Space Polar‐π Interactions in 2,6‐Diarylthiophenols
Authors: Jian Jie , Poater Jordi , Hammink Roel , Tinnemans Paul , McKenzie Christine J. , Bickelhaupt F. Matthias , Mecinović Jasmin 
Published: April 2020

AbstractMolecular recognition between polar groups and aromatic molecules is fundamentally important to rational drug design. Although it has been well established that many polar functionalities interact with electron‐rich aromatic residues through energetically favorable polar‐π interactions, there is a limited understanding of the association between thiols and aromatic systems. Herein we report physical‐organic chemistry studies on 2,6‐diarylthiophenols that possess the central thiophenol ring and two flanking aromatic rings with tunable electronic properties caused by substituents at distant para position. Hammett analysis revealed that pKa values and proton affinities correlate well with Hammett sigma values of substituents. Additional energy decomposition analysis supported the conclusion that both through‐space SH‐π interactions and S−‐π interactions contribute to intramolecular stabilization of 2,6‐diarylthiophenols.
Molecular Dynamics Simulation of the Ionic Liquid 1‐n‐Butyl‐3‐Methylimidazolium Methylsulfate [Bmim][MeSO4]: Interfacial Properties at the Silica and Vacuum Interfaces
Authors: Khaknejad Zeynab , Mehdipour Nargess , Eslami Hossein 
Published: April 2020

AbstractMolecular dynamics simulations are done to investigate the structure and dynamics of a thin [Bmim][MeO4] film in contact with a hydroxylated silica surface on one side and with vacuum on the other. An examination of the microscopic structure of ionic liquid (IL) film shows that strong layered anionic/cationic structures are formed at both interfaces. At the silica interface, the imidazolium rings are closer to the silica surface (compared to anions) and are coplanar with it. At the vacuum interface, the charged imidazolium ring more concentrates in the interior of the film, but the butyl side chain stretches out toward the vacuum interface. While there exists an excess concentration of the cations at the silica interface, at the vacuum interface an excess concentration of anions (dissolved in the butyl chain) is found. The influence of the interface on the dynamical properties is shown to depend on their time scales. A short‐time dynamical property, such as hydrogen bond formation is not noticeably perturbed at the interface. In contrary, long‐time properties such as ion‐pair formation/rupture and translation of ions across the film are largely decelerated at the silica interface but are accelerate at the vacuum interface. Our findings indicate that the structural relaxation time of ion‐pairs, is comparable to diffusion time scale in the IL film. Therefore, ion‐pairs are not stable species; the IL is composed of short‐lived ion‐pairs and freely diffusing ions. However, the structural relaxation times of ion‐pairs is still long enough (comparable to the time scale of diffusion) to conclude that correlated motions of counterions influence the macroscopic properties of IL, such as diffusion and ionic conductivity. In this respect, we have shown that correcting the Nernst‐Einstein equation for the joint translation of ion‐pairs considerably improves the accuracy of calculated ionic conductivities.
Online variational learning of finite inverted Beta‐Liouville mixture model for biomedical analysis
Authors: Kalra Meeta , Bouguila Nizar , Fan Wentao 
Published: April 2020

AbstractImage segmentation is widely applied for biomedical image analysis. However, segmentation of medical images is challenging due to many image modalities, such as, CT, X‐ray, MRI, microscopy among others. An additional challenge to this is the high variability, inconsistent regions with missing edges, absence of texture contrast, and high noise in the background of biomedical images. Thus, many segmentation approaches have been investigated to address these issues and to transform medical images into meaningful information. During the past decade, finite mixture models have been revealed to be one of the most flexible and popular approaches in data clustering. In this article, we propose a statistical framework for online variational learning of finite inverted Beta‐Liouville mixture model for clustering medical images. The online variational learning framework is used to estimate the parameters and the number of mixture components simultaneously, thus decreasing the computational complexity of the model. To this end, we evaluated our proposed algorithm on five different biomedical image data sets including optic disc detection and localization in diabetic retinopathy, digital imaging in melanoma lesion detection and segmentation, brain tumor detection, colon cancer detection and computer aid detection (CAD) of Malaria. Furthermore, we compared the proposed algorithm with three other popular algorithms. In our results, we analyze that the proposed online variational learning of finite IBL mixture model algorithm performs accurately on multiple modalities of medical images. It detects the disease patterns with high confidence. Computational and statistical approaches like the one presented in this article hold a significant impact on medical image analysis and interpretation in both clinical applications and scientific research. We believe that the proposed algorithm has the capacity to address multi modal biomedical image data sets and can be further applied by researchers to analyze correct disease patterns.