bluuebunny/crossref_metadata_2025 huggingface dataset:
Nickel and titanium metals for the hydrogen evolution reaction in water electrolysis: A comparative study
Authors: Aya Awas Saad  , Farkad Ali Lattieff
Published: February 2023

This work investigated experimentally and theoretically the I-V output change, the hydrogen production, and the efficiency of Ti and Ni metals as substrates for water electrolysis systems. To make optimization between the candidate electrodes, seven configurations of Ni-Ti, Ti-Ti, and Ti-Ni with three KOH solutions of 10, 20, and 30 % wt (weight KOH gm/weight water gm) as an electrolyte were conducted as a cathode-anode system. The selected electrodes were examined by scanning electron microscopy (SEM) and energy dispersive (EDX) to study their surface morphology and element composition. According to experimental findings, when the cell voltage of 5 V is applied, the hydrogen production from the Ti-Ti (20%KOH) and Ni-Ti (20% and 30% KOH) electrodes reach an optimal value of 6331 cm3, which is significantly higher than the hydrogen production from the other electrodes at the same voltage. The Ni-Ti electrode with a 10% KOH content had the maximum efficiency (72%), and the Ni-Ti electrode with a 30% KOH content had the lowest efficiency (61%), both at 3V for the cell. This study demonstrates that the Ni-Ti system can be the most suitable source for hydrogen evolution rather than the other arrangements when the appropriate mixing ratio of 20 % KOH solution is prepared before the electrolysis process
Generalization of numerical range of polynomial operator matrices
Authors: Darawan Zrar Mohammed  , Ahmed Muhammad
Published: February 2023

Suppose that  is a polynomial matrix operator where  for , are  complex matrix and let  be a complex variable. For an  Hermitian matrix , we define the -numerical range of polynomial matrix of  as , where . In this paper we study   and our emphasis is on the geometrical properties of . We consider the location of   in the complex plane and  a theorem concerning  the boundary of is also obtained.  Possible generalazations of our results including their extensions to bounded linerar operators on an infinite dimensional Hilbert space are described.
An Intelligent Gestational Diabetes Mellitus Recognition System Using Machine Learning Algorithms
Authors: Rasool Jader,  , Sadegh Aminifar
Published: February 2023

Diabetes mellitus is also called gestational diabetes when a woman has high blood sugar while she is pregnant. It can show up at any time during pregnancy and cause problems for the mother and baby during or after the pregnancy. If the risks are found and dealt with as soon as possible, there is a chance that they can be reduced. The healthcare system is one of the many parts of our daily lives that are being rethought thanks to the creation of intelligent systems by machine learning algorithms. In this article, a hybrid prediction model is suggested as a way to find out if a woman has gestational diabetes. In the recommended model, the amount of data is reduce by using the K-means clustering method. Predictions are made using a number of classification methods, such as decision tree, random forests, SVM, KNN, logistic regression, and naive bayes. The results show that accuracy goes up when clustering and classification are used together.
Comparison the Robust Estimators Nonparametric of Nonparametric Regressions
Authors: Ali Fadhil Abduljabbar  , Afrah Mohammed Kadhim
Published: February 2023

In order to get rid of or reduce the abnormal values ​​of some phenomena that may be the reason for not obtaining the desired results. This makes us to get conclusions far from reality for the phenomenon we are studying. That the traditional nonparametric estimators are very sensitive to anomalous values, which prompted us to use the fortified estimators because they are not much affected by the anomalous values, as well as the nonparametric regression because it does not depend on the previous determinants or assumptions, but it depends directly and fundamentally on the data.
Class AK-manifold of Concircular curvature tensor (V)
Authors: Yaseen K. Abass  , A. A. Shihab
Published: February 2023

The current deals with new Three classes of almost Kahler manifold W2 of Concircular curvature tensor are Calculating differential geometrical but also topological parameters appropriate for new classes 1, 2, and 3, are the  focus of the paper. Through it, an equivalence relationship was obtained between these classes and one of or more the Tensor compound in the  adjoint G-structure space and then construct a relation between this new classes.
PERENCANAAN DISTRIBUSI MAKANAN RINGAN DENGAN METODE DISTRIBUTION RIQUIREMENT PLANNING DI PD. KURNIA CIAMIS
Authors: Zenal Arifin Jejen , Aristriyana Eky
Published: February 2023

Industri memiliki tingkat persaingan yang begitu ketat dan peningkatan permintaan layanan lebih dari pelanggan. Dalam memenangkan persaingan tersebut perusahaan menggunakan berbagai cara diantaranya meningkatkan kepuasan pelanggan melalui produk berkualitas, ketepatan waktu pengiriman, dan efisiensi biaya. PD. Kurnia Buniseuri, merupakan industri perusahaan dagang yang bergerak di bidang poduksi makanan ringan yang sudah lama memasok produknya ke berbagai daerah.Namun distribusi produk yang dijalankan oleh perusahaan ini kurang efektif dan memiliki beberapa kelemahan.

Metode DRP (Distribution Requirement Planning) mampu menciptakan rencana kebutuhan distribusi produk yang memperkirakan tidak terjadinya penumpukan stock dan merencanakan produk untuk memperpanjang periode. Hal tersebut menjadikan metode DRP lebih cocok digunakan untuk mengatasi permasalahan yang ada di PD. Kurnia Buniseuri sehingga dapat menjadwalkan secara rutin dan memenuhi permintaan konsumen dengan tepat waktu, tepat jumlah dan dengan biaya yang minimal.

Hasil Penelitian didapatkan Perencanaan Distribusi metode perusahaan, Total Cost dari distribusi meliputi data permintaan produk, harga produk, biaya pemesanan, biaya penyimpanan, data lead time dengan metode DRP lebih kecil bila dibandingkan dengan metode perusahaan. Total Cost (TC) dengan metode perusahaan adalah sebesar Rp. 89.363.752,00 dan Total Cost dengan metode DRP adalah sebesar Rp. Rp.71.502.667,00. Sehingga terjadi penurunan sebesar 20%.
The Effects of Different Management Strategies or Rehabilitation Approaches on Knee Joint Structural and Molecular Biomarkers Following Traumatic Knee Injury: A Systematic Review of Randomized Controlled Trials for the OPTIKNEE Consensus
Authors: Holm Pætur M. , Juhl Carsten B. , Culvenor Adam G. , Whittaker Jackie L. , Crossley Kay M. , Roos Ewa M. , Patterson Brooke E. , Larsson Staffan , Struglics André , Bricca Alessio
Published: February 2023

OBJECTIVE: To summarize the effectiveness of management strategies and rehabilitation approaches for knee joint structural and molecular biomarker outcomes following anterior cruciate ligament (ACL) and/or meniscal tear.

DESIGN: Intervention systematic review.

LITERATURE SEARCH: We searched the MEDLINE, Embase, CINAHL, CENTRAL, and SPORTDiscus databases from their inception up to November 3, 2021.

STUDY SELECTION CRITERIA: We included randomized controlled trials (RCTs) investigating the effectiveness of management strategies or rehabilitation approaches for structural/molecular biomarkers of knee joint health following ACL and/or meniscal tear.

DATA SYNTHESIS: We included 5 RCTs (9 papers) with primary ACL tear (n = 365). Two RCTs compared initial management strategies (rehabilitation plus early vs optional delayed ACL surgery), reporting on structural biomarkers (radiographic osteoarthritis, cartilage thickness, meniscal damage) in 5 papers and molecular biomarkers (inflammation, cartilage turnover) in 1 paper. Three RCTs compared different post-ACL reconstruction (ACLR) rehabilitation approaches (high vs low intensity plyometric exercises, accelerated vs nonaccelerated rehabilitation, continuous passive vs active motion), reporting on structural biomarkers (joint space narrowing) in 1 paper and molecular biomarkers (inflammation, cartilage turnover) in 2 papers.

RESULTS: There were no differences in structural or molecular biomarkers between post-ACLR rehabilitation approaches. One RCT comparing initial management strategies demonstrated that rehabilitation plus early ACLR was associated with greater patellofemoral cartilage thinning, elevated inflammatory cytokine response, and reduced incidence of medial meniscal damage over 5 years compared to rehabilitation with no/delayed ACLR.

CONCLUSION: Very low-certainty evidence suggests that different initial management strategies (rehabilitation plus early vs optional delayed ACL surgery) but not postoperative rehabilitation approaches may influence the incidence of meniscal damage, patellofemoral cartilage loss and cytokine concentrations over 5 years post-ACL tear. J Orthop Sports Phys Ther 2023;53(4):172–193. Epub: 20 February 2023. doi:10.2519/jospt.2023.11576
The Episcopal Chamber in Novgorod in architectural and archaeological research in the 2000s and 2010s: studying the lost fragments of the building
Authors: Антипов И. В. , Булкин Вал. А. , Жервэ А. В.
Published: February 2023

Публикуются результаты археологических исследований несохранившихся частей Владычной палаты 1433 г. - центральной постройки комплекса двора новгородского архиепископа. В ходе раскопок найдены кладки южной, западной и восточной стен утраченной трехэтажной юго-западной части палаты (северная стена сохранилась практически на всю высоту), зафиксирована лестница, по которой спускались в ее подвал. Получены материалы для реконструкции планировки южных сеней палаты, выявлены следы входного проема в помещение под сенями. Изучены основания двух огнекаменных печей, отапливавших помещения 2 этажа палаты. Результаты археологических исследований помогли реконструировать первоначальный план здания.

The article makes public the outcomes of an archaeological study of the lost parts of the 1433 Episcopal Chamber, which was the centerpiece of the palace used the residence of the Archbishops of Novgorod. During the excavations, archaeologists found remains of the masonry of the southern, eastern and western walls of the lost south-western three-storied part of the chamber (its northern wall has survived almost intact). Also found was the staircase leading into the basement of the chamber. Some of the finds indicate the layout of the south entrance hall of the chamber, and traces of the doorway leading into the room below the hall have also been unearthed. We have also studied the foundation of two stoves used for heating the second floor rooms. The outcomes of the archaeological study helped us draft the original layout of the Chamber.
Anthropological studies on the necropolis of St. George's cathedral of Yuriev monastery in Veliky Novgorod, 2014-2019
Authors: Решетова И. К.
Published: February 2023

Исследовательские работы Новгородского архитектурно-археологического отряда ИА РАН (НААО ИА РАН) в Георгиевском соборе Юрьева монастыря выявили обширный некрополь, сформированный в пространстве, прилегающем к собору. К 2019 г. были выявлены более 70 погребений, как грунтовых, так и совершенных в белокаменных саркофагах. В статье представлены итоги комплексных исследований палеоантропологической серии из раскопок некрополя, а также даны первые результаты изотопных соотношений В13С и 815N по материалам из раскопок в целях воссоздания такого элемента повседневности средневековых новгородцев, как тип питания.

Research work of the Novgorod Architectural and Archaeological Detachment of the Institute of Archaeology RAS (NAAO IA RAN) in St. George's cathedral of Yuriev monastery revealed a vast necropolis formed in the area adjacent to the cathedral. By 2019, more than 70 burials were discovered, both in the ground and in white-stone sarcophagi. The article presents the results of complex studies of the paleoanthropological series from the excavations of the necropolis, as well as the first results of the isotope ratios of 813C and S15N based on materials from the excavations of the necropolis in order to recreate such an element of everyday life of medieval Novgorodians as the dietary habits.
EKOWISATA MANGROVE DI MEMPAWAH
Authors: Jaya Surya Priva , Lestari Lestari , Pebriano Valentinus
Published: February 2023

Mempawah Regency has natural tourism potential in the form of mangrove forests which are ideal in optimizing the function of tourism areas related to conservation, education and communal recreation spaces. The potential tourism object for development in Mempawah Regency is the mangrove forest. The development of mangrove forest tourism has received minimal attention from the Government. It is indicated by the non-ideal facilities and functional buildings in mangrove forest tourism. Mangrove forest tourism contains mangrove forests that are beautiful and natural but have suffered damage to the natural environment, less than ideal and optimal infrastructure. Ecotourism is a solution and form of optimizing mangrove forests in Mempawah, tourism, and nature conservation on the coast. The purpose of this paper is to design a mangrove ecotourism area that is recreational, educative, and conservative. Consideration of ocean landscapes and mangrove forest landscapes on land as the main value in developing the attractiveness of the area and its buildings. The planning site is on Jalan Gusti Sulung Lelanang, Pasir Village, Mempawah Hilir District, Mempawah Regency which has a planning area of 2.95 Ha. The approach and concept used in the planning of mangrove ecotourism is an ecological architectural approach with consideration of the site, actors and activities, the amount of space, architectural aesthetic elements, structures, utilities. The design methodology applied is the Zeisel imaging method of the surrounding ecology. The result of the design of mangrove ecotourism is a recreational, educative, conservative mangrove forest natural tourism area in Mempawah Regency.
IDENTIFIKASI KENYAMANAN TERMAL RUANG PADA RUMAH BETANG ENSAID PANJANG DI KABUPATEN SINTANG
Authors: Situmeang Meidycharlos Amos Ondion , Caesariadi Tri Wibowo , Andi Uray Fery
Published: February 2023

Traditional architecture is an architectural form that passed down from one generation to the next. Traditional houses are formed through a long time that are responsive to the environment. The traditional houses adapt with the environment to increase their level of comfort and reduce disturbances for a comfortable living. This study aimed to identify the thermal comfort of Betang Ensaid Panjang, which is the traditional Dayak houses in Sintang Regency. Identification of the thermal comfort was done by measuring the influential thermal variables; air temperature, humidity, wind speed, the clothing insulation and the metabolism at Betang Ensaid Panjang. As a building that located in a tropical climate, an analysis of the tropical architecture theories was carried out at Betang Ensaid Panjang. The results of the analysis become the hypothesis that the building applies the principles of humid tropical architecture. Based on PMV and PPD analysis by ASHRAE 55 Standard, it can be identified that the Betang Ensaid Panjang have different levels of thermal comfort in ruai, bilik and tingkak at different times. In the morning it can be identified as slightly cool, in the afternoon and evening, can be identified as slighltly warm and at night, it can be identified as neutral or comfort.
REDESAIN TERMINAL BUS LAWANG KUARI SEKADAU DENGAN PENDEKATAN ARSITEKTUR HUMANIS
Authors: Pratama Awi Febril Putra , Nurhamsyah Muhammad , Irwin Irwin
Published: February 2023

Sekadau is one of the regencies located in West Kalimantan. As the economy develops, transportation facilities and infrastructure in Sekadau Regency are also increasingly needed. It aims to support the smooth mobility of passengers and goods. One of the supporting elements of the transportation system is the station which functions in controlling, supervising, and regulating the passenger and goods transportation system and being one of the node points of public transportation routes. The only bus station in Sekadau Regency is Lawang Kuari Station which is a type B terminal. This station is located in Sungai Ringin Village, Sekadau Hilir District. Even though they already have a station, the enthusiasm of the Sekadau community to use public transportation services is still very low. This is due to the government's lack of attention to station empowerment, both in terms of fulfilling facilities and maintaining buildings and areas. Another problem in the Lawang Kuari Terminal area is the functional problem of this area itself. In this station redesign, the author uses a Humanist Architecture approach in order to increase comfort in the station, so that the Sekadau community pays attention to the existence of Lawang Kuari Station. The Humanist Architecture approach places more emphasis on small-scale elements that are an important part of society. This approach seeks to improve the quality of existing designs and design decisions are more focused on the needs of the community.
PONTIANAK WEDDING CENTER
Authors: Nuranita Neri , Khaliesh Hamdil , Putro Jawas Dwijo
Published: February 2023

Marriage is a precious moment for every couple, where they formalize their bond legally according to law, norms, and religion. At a wedding, the venue for the event is one that must be prepared so that the event can run smoothly. Weddings in the city are often held in hotels or multi-purpose halls. This is due to the limited land area of the house so that it is less accommodating to accommodate guests and vehicle parking spaces in addition to showing self-existence or prestige. In addition to the venue for the wedding, the selection of makeup, clothing, wedding decorations, documentation, entertainment, food and drinks for invited guests is something that needs to be prepared. Of the many preparations needed to provide business opportunities in the field of wedding services and supplies. For this reason, the design of the Pontianak Wedding Center is expected to meet the needs of the community and service providers in wedding equipment. The Pontianak Wedding Center design method consists of several stages, namely the idea stage, the data collection stage, the analysis stage, then the synthesis and finally the design. In designing the Pontianak Wedding Center using a contemporary architectural approach. From the design of the Pontianak Wedding Center, it produces a place for weddings and marriage ceremonies, meeting places, management offices, thematic shopping facilities and other supporting facilities. The design of the Pontianak Wedding Center will be a new idea where the wedding building has a thematic shopping center in it.
PERANCANGAN HOTEL RESORT KAWASAN WISATA ALAM BUKIT KELAM DI KABUPATEN SINTANG
Authors: Iriwanto Edi , Muazir Syaiful , Rudiyono Rudiyono
Published: February 2023

Bukit Kelam is the largest monolith rock in the world beating Ayers Rock in Uluru, Australia. Bukit Kelam is located in Kelam Permai District, Sintang Regency, West Kalimantan. Bukit Kelam is can attract tourists with its uniqueness. This hill is also an iconic tourist attraction. This potential has not been accompanied by the accommodation in the fulfillment of the needs of visitors. Based on existing observations and data, lodging accommodation is not yet available in this area. Facilities are needed that can be a place of retreat for tourists in the form of a Resort hotel. There are also issues sourced from the official website of the Sintang Regency Investment Departement (DPMPTSP) regarding investment development in the form of hotel construction in Kelam Permai District. Resort Hotels are not only a lodge but can also be a medium for visitors to enjoy the natural potential in the Bukit Kelam area. The application of the design theme "Back to nature" in Resort hotels is to uniting nature and the environment around the Bukit Kelam area with the buildings and activities. The concepts of this design theme are to make visitors enjoy the unspoiled potential of nature. With the Resort hotel, it can complement the accommodation in supporting the potential of the Bukit Kelam.
Quantifying the degree of change in supply chain determinants and resilience during the 2014–2015 economic crisis and the COVID-19 pandemic: placing emphasis
Authors: Rogulin R. S.
Published: February 2023

The study examines the management culture transformation in supply chains digitalisation. The hypothesis of the study was that the digitisation of culture in companies will become an important tool for optimising the internal and external environment in supply chain management, considering the needs of business, shareholders and society. The aim of the study is to identify the determinants of supply chain management that have changed against the backdrop of digitalisation. Using a conceptual approach, two crises in the context of supply chain management determinants were explored: the commodity price crisis (2014–2015) and the COVID-19 pandemic crisis (2020–2021). Three main determinants of management are considered: planning, tracking and reputation. The result of the initial conceptualisation is derived from reviews of case studies and pandemic resilience monitoring of the business environment and supply chain. A set of external and internal factors have been identified that each group of countries needs to develop in order to achieve sustainability in their local supply chains. The most important drivers of global supply chain resilience that need to be developed to offset the effects of major crises have been identified. The results of the study can be used for effective corporate governance practices and a better understanding of supply chain management culture in a digitalised and COVID-19 environment.
Conceptual problems of financial accounting in a digital economy
Authors: Rozhkova N. K. , Blinova U. Yu.
Published: February 2023

The article shows modern problems of financial accounting associated with formation of conceptual accounting provisions in the context of digitalisation of society and economy. An open system of financial accounting, consisting of interrelated and interdependent elements, functions in the new economic conditions. The accounting concept created by regulatory legal acts does not meet the requirements of practice and does not meet current users’ needs. There are prerequisites for changing the entire accounting system due to modern technologies (blockchain, artificial intelligence), which can completely change the traditional ideas about the formation of accounting and analytical information as well as main functions of accountant. The study of the current financial accounting concept and the formulation of directions for its development in the digital economy formation conditions based on the identification of conceptual problems of the modern accounting system characteristic is the purpose of the work. An analysis of the digital economy impact on the accounting system formation, a review of the main system elements that are undergoing the greatest transformation and the identification of problem areas that need to be addressed in the formation of the digital economy are the objectives of the study. The most relevant problem is the legal regulation of financial accounting, as well as issues of methodological nature related to the need for internal content, proposed by the authors of the accounting system in accordance with the changed digital economy information needs.
Can machine learning predict the phase behavior of surfactants?
Authors: Thacker Joseph , Bray David , Warren Patrick , Anderson Richard
Published: February 2023

We explore the prediction of surfactant phase behavior using state-of-the-art machine learning methods, using a data set for twenty-three non-ionic surfactants in line with Bell, Phil. Trans. R. Soc. A 2016, 374, 20150137. Most machine learning classifiers we tested are capable of filling in missing data in a partially complete data set. However, strong data bias and a lack of chemical space information generally lead to poorer results entire de novo phase diagram prediction. Although some machine learn- ing classifiers perform better than others, these observations are largely robust to the particular choice of algorithm. Finally we explore how de novo phase diagram prediction can be improved by the inclusion of observations from state points sampled by analogy to commonly used experimental protocols. Our results indicate what factors should be considered when preparing for machine learning prediction of surfactant phase behavior in future studies.
Redesigned GAP to activate oncogenic GAP
Authors: Berta Dénes , Gehrke Sascha , Nyíri Kinga , Vértessy Beáta G , Rosta Edina
Published: February 2023

Ras-positive cancer constitutes a major challenge for medical treatment. Hot spot residues Gly12, Gly13 and Gln61 constitute the majority of oncogenic mutations which are associated with detrimental clinical prognosis. Here we pre-sent a two-step mechanism of GTP hydrolysis of the wild type Ras.GAP complex using QM/MM free energy calculations with the finite-temperature string method. We found that the deprotonation of the catalytic water takes place via the Gln61 as a transient Bornsted base. We obtained reaction profiles for key oncogenic Ras mutants G12D and G12C, reproducing the experimentally observed loss of catalytic activity, and validating our reaction mechanism. Using the optimized reaction path,we devised a fast and accurate simplified QM/MM reaction path optimization procedure, to design GAP mutants that activate G12D Ras. We identified 10 GAP residues that we mutated to any other possible amino acids (except for Gly), and the activation barrier was determined for 180 single mutants. Our simplified protocol gave excellent accuracy with the full QM/MM optimized paths for all but 1 outlier on top selected GAP mutants. To further enable ultra-fast screening, we built a machine learning framework to perform a fast prediction of the barrier heights, which was tested both on the single mutation data as well as on top predicted double mutations. Our approach enables a fast and accurate screening at the level of DFT-based QM/MM reaction path optimizations to design protein sequences that help restore catalytic activity of oncogenic Ras.
A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach
Authors: Tiwari Anupama , Mishra Shweta , Darwhekar G. N. , Mukhopadhyay Suman
Published: February 2023

Severe acute respiratory syndrome (SARS) coronavirus-2 was declared as world pandemic by WHO in 2019. It has been spreading very rapidly around the world and responsible for various health issues. Different forms of corona viruses are capable of initiating infections in humans ranging from common cold to respiratory disorders including diarrhea. In this paper, we have utilized the drug repurposing approach for identifying the therapeutic potential candidate for the inhibition of the nsp1 protein of a new porcine coronavirus 6lpa. 81 FDA approved antiviral agents were docked against this virus using discovery studio and PyRx software. Analysis of result reveals three compounds on the basis of the best docking score: Abivertinib, Vazegepant and Elbasvir. Pharmacological and toxicological properties of the leads were also determined. Furthermore, Molecular dynamics simulation studies were performed to determine the stability of complexes. RMSD of protein- ligand complex is showing excellent stability with all three drugs. Least conformational changes can be seen within Abivertinib complex which shows its stability during simulation process. These screened drugs obtained through drug repurposing approach can prove to be useful in treating the infections caused by porcine corona virus 6lpa after further studies.
Fractional-Electron and Transition-Potential Methods for Core-Level Excitation Energies Using Density Functional Theory
Authors: Jana Subrata , Herbert John
Published: February 2023

Methods for computing x-ray absorption spectroscopy at the self-consistent field level are examined, based on a constrained core hole (possibly containing a fractional electron), and in some cases promoting an electron or a fraction of an electron into the virtual space. These methods are based on Slater's transition concept and its generalizations (including the transition-potential method), wherein core-to-valence excitation energies are determined using Kohn-Sham orbital energies. Variants of this idea are systematically tested, revealing a best-case accuracy of 0.3-0.4 eV with respect to experiment for K-edge excitation energies, although errors are much larger in many cases. For higher-lying near-edge transitions, even the best of these methods affords errors of ~2 eV. Absolute errors are reduced below 1 eV by introducing an empirical shift based on a charge-neutral transition-potential method, employing a single fitting parameter. Using conventional functionals such as SCAN, SCAN0, or B3LYP, this approach affords errors below 1 eV even for higher-lying transitions, via a procedure in which an entire excitation spectrum is obtained from a single fractional-electron calculation. Tedious state-by-state calculations are not required, and the cost is similar to a ground-state density functional theory. This approach may be especially useful for simulating transient spectroscopies or in complex systems where excited-state Kohn-Sham calculations are challenging.
DOCK Blaster 2.0 - An Investigation of Automated Docking
Authors: Knight Ian , Tang Khanh , Irwin John
Published: February 2023

Molecular docking is widely used to leverage protein structure for ligand discovery, but the technique retains important liabilities that make it challenging to deploy on a large scale. Notwithstanding multiple attempts at automation, molecular docking continues to require the guidance of an expert thus limiting its use by many investigators who could benefit from it. To make docking more accessible we have created new software that allows us to investigate the automation of molecular docking screens. Our method currently requires known ligands and decoys for model evaluation. Of 42 DUDEZ targets, all show automated docking results that are better than our previous automated protocol. The new system is available both as part of the UCSF DOCK 3.8 package, which is free to academics, as well as via our website tldr.docking.org/start/dockopt (free registration required), which is free to everyone.
Carboxylate catalysis: a mild catalytic O-silylative aldol reaction of aldehydes and ethyl diazoacetate
Authors: Riuttamäki Saara , Bannykh Anton , Kiesilä Anniina , Pihko Petri
Published: February 2023

A mild catalytic variant of the aldol reaction between ethyl diazoacetate and aldehydes is described using a combination of N,O-bis(trimethylsilyl)acetamide and catalytic tetramethylammonium pivalate as catalyst. The reaction proceeds rapidly at ambient temperature to afford the O-silylated aldol products in good to excellent yield, and the acetamide byproducts can be removed by simple filtration.
Strategies on Designing Thiamine Analogues for Inhibition of Thiamine Diphosphate (ThDP)-dependent Enzymes: Systematic Investigation through Scaffold Switching and C2-Functionalisation
Authors: Chan Alex H. Y. , Ho Terence C. S. , Irfan Rimsha , Hamid Rawia A. A. , Rudge Emma S. , Iqbal Amjid , Turner Alex , Hirsch Anna K. H. , Leeper Finian James
Published: February 2023

Thiamine diphosphate (ThDP), the bioactive form of vitamin B1, is an essential coenzyme needed for processes of cellular metabolism in all organisms. ThDP-dependent enzymes all require ThDP as a coenzyme for catalytic activity, although individual enzymes vary significantly in substrate preferences and biochemical reactions. A popular way to study the role of these enzymes through chemical inhibition is to use thiamine/ThDP analogues, which typically feature a neutral aromatic ring in place of the positive thiazolium ring of ThDP. While ThDP analogues have aided work in understanding the structural and mechanistic aspects of the enzyme family, at least two key questions regarding the ligand design strategy remain unresolved: 1) among the reported aromatic rings, which is the best? and 2) how can we achieve selectivity towards a given ThDP-dependent enzyme? In this work, we synthesise derivatives of these analogues covering all central aromatic rings used in the past decade and make a head-to-head comparison of all the compounds as inhibitors of several ThDP-dependent enzymes. Thus, we establish the relationship between the nature of the central ring and the inhibitory profile of these ThDP-competitive enzyme inhibitors. We also demonstrate that introducing a C2-substituent onto the central ring to explore the unique substrate-binding pocket can improve selectivity.
A Single-domain Protein Catenane of Dihydrofolate Reductase
Authors: Fang Jing , Li Tianzuo , Lee Jiyeon , Lim Dahye , Xu Lianjie , Liu Yajie , Seo Jongcheol , Zhang Wen-Bin
Published: February 2023

A single-domain protein catenane refers to two mechanically interlocked polypeptide rings that fold synergistically into a compact and integrated structure, which is extremely rare in nature. Herein, we report a single-domain protein catenane of dihydrofolate reductase (cat-DHFR). The design was achieved by rewiring the connectivity between secondary motifs to introduce artificial entanglement and the synthesis was readily accomplished by a series of programmed streamlined post-translational processing events in cells without any additional in vitro reactions. The target molecule contains few exogenous motifs and has been thoroughly characterized by combined techniques of LC-MS, SDS-PAGE, protease cleavage experiment, and ion mobility mass spectrometry. Compared to the linear control, cat-DHFR retains the catalytic capability and exhibits enhanced stability against thermal or chemical denaturation due to conformational restriction. The results suggest that linear proteins may be converted into concatenated single-domain counterparts with almost identical chemical composition, well-preserved function, and elevated stability, which represents an entirely new horizon in protein science.
First principles search for novel ultrahard high-density carbon allotropes: hexagonal C6, C9 and C12
Authors: Matar Samir F. , Solozhenko Vladimir L.
Published: February 2023

Hexagonal carbon allotropes C6, C9 and C12 with qtz, sta and lon topologies, respectively, were predicted on the basis of crystal chemistry and first principles (DFT) calculations. The new allotropes are mechanically (elastic properties) and dynamically (phonons) stable phases and are characterized by ultra-high Vickers hardness, exceptionally high for qtz C6 and C12, close to the previously studied qtz C3. The electronic band structures of all new allotropes show semi-conducting to insulating behavior. lon C12 can be considered as novel superlonsdaleite.
N-Borane-Substituted Cyclic Phosphine Imides (BCPIs)
Authors: Nagai Shun , Hinogami Takaya , Ogoshi Sensuke , Hoshimoto Yoichi
Published: February 2023

Phosphine imides are ubiquitous nucleophiles/Lewis bases in modern organic chemistry. The introduction of unexplored substituents on the phosphine imidoyl nitrogen and/or phosphorus atoms should facilitate the discovery of unprecedented utility for phosphine imides. Herein, we have designed and prepared a novel class of phosphine imides known as N-borane-substituted cyclic phosphine imides (BCPIs). Experimental and theoretical analyses of the electronic structure of BCPIs demonstrate the existence of substantial negative hyperconjugation between the nitrogen and the phosphorus atoms. Given a characteristic nucleophilic/Lewis basic reactivity of BCPIs, we represent the first experimental demonstration that a 5-oxazaphosphetane species is a key intermediate in the transformation of CO2 using phosphine imides. Moreover, although it has been previously considered unlikely, the spontaneous heterolysis of a BCl bond in a BCPI-coordinated chloroborane has been directly observed, suggesting that such process is a plausible key step in the Lewis acid-promoted generation of borenium species from chloroboranes. These results thus provide evidence of two species that have been missing in contemporary organic chemistry.
Activation and inhibition of the C-terminal kinase domain of p90 ribosomal S6 kinases
Authors: Fruergaard Marlene Uglebjerg , Nielsen Christine Juul Fælled , Kjeldsen Cecilia Rosada , Iversen Lars , Andersen Jacob Lauwring , Nissen Poul
Published: February 2023

The p90 ribosomal S6 kinases (RSKs) contain two distinct catalytic kinase domains, the N-terminal and C-terminal kinase domains (NTKD and CTKD, respectively). The activation of CTKD is regulated by phosphorylation by extracellular signal–regulated kinase (ERK1/2) and an autoinhibitory αL helix. Through a mutational series in vitro of the RSK CTKDs, we found a complex mechanism lifting autoinhibition that led us to design constitutively active RSK CTKDs. These are based on a phosphomimetic mutation and a C-terminal truncation (e.g., RSK2 T577E D694*) where a high activity in absence of ERK phosphorylation is obtained. Using these constructs, we characterize IC50values of ATP-competitive inhibitors and provide a setup for determining specificity constants (kinact/Ki) of covalent CTKD inhibitors.
Improving COVID-19 vaccine uptake: lessons from an academic institution in Saudi Arabia
Authors: Alammari Duaa , Al-Kadri Hanan , Al-Qurashi Mansour , Alshamrani Majid , Farahat Fayssal , Altamimi Aiman , Najjar Anmar
Published: February 2023

Background: Rejection, hesitancy and low uptake of the COVID-19 vaccine are major public health challenges in Saudi Arabia. Aims: To address COVID-19 vaccine hesitancy and rejection at the King Saud Bin Abdulaziz University for Health Sciences (KSAU-HS) using evidence-based strategies. Methods: A questionnaire was administered electronically to participants at KSAU-HS to understand the reasons for vaccine hesitancy or rejection and develop an evidence-informed vaccination plan. Initial results from March 2021 showed that only 60% of respondents had taken at least 1 COVID-19 vaccine dose. Based on the results of the survey, KSAUHS designed a 6-month vaccination campaign to raise awareness about the vaccine and its importance and increase acceptability rates. Mass media, social media, and direct messaging as reminders were used to address the barriers identified and to help the university community overcome fears and misconceptions about the COVID-19 vaccine. Results: The evidence-based interventions helped achieve a significantly high vaccination rate in the university community, with 99.7% of individuals vaccinated by October 2021; one of the highest vaccination rates among public universities in Saudi Arabia. Conclusion: Evidence-based interventions targeted at specific populations can help address prevailing concerns about the COVID-19 vaccine and other similar public health issues.
Emociones, afectos y experiencias en la caracterización urbano-arquitectónica. El apego al lugar en los viajes de la memoria
Authors: Rodríguez-Segura Adrián , Loren-Méndez Mar
Published: February 2023

Memoria, experiencias, emociones y afectos siempre han jugado un papel clave en los procesos de asentamiento humano y en el entendimiento de la realidad de nuestras ciudades. Los descubrimientos de la Neurociencia avalan además que el conocimiento solo es posible con la integración de lo emocional con el componente más asumido racional. Aunque en una primera etapa  marcada por contextos diversos como el fenomenológico y el del posterior Giro Cultural, la Arquitectura y el Urbanismo tuvieron un papel protagonista en este campo de conocimiento, en el reciente Giro Afectivo ha perdido relevancia respecto a otras disciplinas. Esta investigación se incardina en este último periodo a través de uno de los conceptos que mayor recorrido ha tenido: el apego al lugar. Las metodologías cuantitativas, aquellas integradas con las cualitativas y las que además incorporan los Sistemas de Información Geográfica (SIG) convierten esta componente emocional y afectiva en un novedoso metadato llamado a completar el modelo integral de entendimiento de lo urbano-arquitectónico. La revisión de los casos metodológicos seleccionados para este estudio desvela el papel indispensable de las experiencias, emociones y afectos para la comprensión de la complejidad urbana, con especial interés en el caso concreto de las migraciones en relación a la ciudad.
futilidad como criterio médico, la prudencia como valor para mediar en la justicia de la atención de pacientes al final de la vida
Authors: Hoyos Juan Bernardo
Published: February 2023

La futilidad como concepto técnico en medicina se conoce de forma extendida en la literatura científica como futilidad o inutilidad médica, y se refiere a la determinación desde lo cuantitativo y cualitativo de que intervenciones médicas asistenciales están indicadas o contraindicadas frente al posible curso del final de la vida de los pacientes, y que tiene base en los conocidos principios de beneficencia, no maleficencia, además de la aplicación de los principios de proporcionalidad terapéutica y justicia. La definición del momento en que se aplica el concepto de futilidad en el ambiente clínico, puede llevar a disensos y desacuerdos entre el equipo médico tratante, entre los propios médicos y agentes de salud que componen este equipo y también con el paciente y familia que son objetivo de tratamiento, se propone en este ensayo, revisar algunos conceptos de futilidad disponibles en la literatura y como tesis central, defender el uso del término futilidad en medicina, pero resaltar la necesaria relación con el valor de la prudencia, para evitar injusticias en la atención médica al final de la vida y fortalecer la calidad de atención en cuidados paliativos de la enfermedad con criterios de terminalidad.
“Uncle Vova, we are with you!” The use of childhood semantics in Russian political propaganda
Authors: Siegień Wojciech
Published: February 2023

The presented article focuses on the analysis of the semantic field of childhood in the propaganda of Soviet and modern Russia. Using a semantic analysis inspired by the works of A. Wierzbicka and J. Lakoff, the author analyses the historical semantic sources of propaganda and the use of the category of childhood in them. An example of an analysed propaganda product is the song “Uncle Vova, we are with you!” published online in 2017. The analysis proves that the semantics of the Russian propaganda message is based on patterns from previous eras with an invariant element – World War II, which is a kind of myth about the beginning of the Russian world. The war in Ukraine today additionally updates the meanings related to the armed conflict and patriotism. The analysis shows that childhood implies patriotism that invokes military meanings and is deeply immersed in the historical context of the war.
The exercise of the right of prison inmates to have contact with their children in the context of contemporary research on childhood
Authors: Chorąży Karolina , Kusztal Justyna
Published: February 2023

The article relates to the subject of the presence of adults in the world of children, because it presents the results of research conducted between December 2021 and April 2022, concerning the ways of exercising the right of prison inmates to have contact with their children. The research was conducted based on the method of a systematic review of literature, where the analysis was based on academic articles published in 3 journals, i.e. “Resocjalizacja Polska”, “Archiwum Kryminologii”, and “Nowa Kodyfikacja Prawa Karnego” from 2017 to 2021, and on legal acts. Many articles concluded that the relationships of imprisoned parents with their children have a major impact on the process of the parents’ social rehabilitation, because the parent-child bond is an important factor in this process.
An Unseen Invasion: Vampirism as Contagion in Bram Stoker’s Dracula
Authors: ÇAKIR Ece
Published: February 2023

As creatures that come back from the dead to haunt and hunt the living, vampires represent the fear of an uncontrollable, mysterious, foreign threat. Bram Stoker’s Gothic novel Dracula (1897) presents vampirism not only as a curse that resurrects the dead human body as an undead monster, but also as a metaphor for a contagious disease. Transgressing boundaries between life and death, human and animal, past and present, the vampire breaches Gothic purity by contaminating the individual. Arriving as an elusive, unseen disease to the English soil and subject, Dracula exposes his victims to his contaminated blood in his quest to invade Victorian England. Consuming the body by feeding on the life giving blood, contaminating the victim by causing illness and death, and transforming the human into a vampire, Dracula embodies a contagion upon Victorian society. Accordingly, the aim of this paper to explore the links between the Victorian vampire and infection, looking closely at the role of blood in the creation of the monstrous threat. To that end, this paper aims to analyse how vampirism as a disease and Dracula as an agent of contagion reflect Victorian anxieties regarding the individual identity, social changes, fears of degeneration, and invasion of a foreign Other bringing destruction within.
MALE BREAST CANCER CASE REPORT OF AN INVASIVE CARCINOMA OF A NONSPECIAL AND INVASIVE DUCTAL TYPE 2 IN A MALE PATIENT
Authors: Paiva Jorge Luiz Firmo de , Castro Ana Carolina Betto , Assis Helena Varago , Pazini Fernando Aparecido , Domeniconi Marcel Arouca
Published: February 2023

Male breast cancer (MMC) corresponds to 0.5% of cases of malignant neoplasms in men. Among the associated risk factors are black ethnicity, age over 60 years, family history, BRCA1 and BRCA2 gene mutations, Klinefelter syndrome, the use of exogenous estrogen, gynecomastia, obesity, and a history of chest radiation. Regarding diagnosis and treatment, the standard trend for female breast cancer is still followed, with few studies in men. We report the case of an 81-yearold black patient with few risk factors exposed in the literature. On physical examination at entry, he presented an exophytic lesion in the right breast and palpable and hardened lymph nodes in the right axillary region. With an established diagnosis of nonspecial type invasive carcinoma and invasive ductal carcinoma without other specifications by previous biopsy, a modified right radical mastectomy was performed with right axillary dissection and according to the pathological examination with pT4b pN1 pMx staging. Thus, as a result of the good evolution of the condition, the patient was discharged 2 days after the surgery to the oncology clinic, in order to monitor the condition.