bluuebunny/crossref_metadata_2025 huggingface dataset:
Developmental Stylistics
Authors: Římalová Lucie Saicová
Published: October 2022

Developmental stylistics, a sub-discipline of stylistics, studies the development of and changes in stylistic competence during a speaker’s life. This developmental perspective is under-used in stylistic research. The article summarises current definitions of developmental stylistics and proposes a set of new and complex parameters for a discipline that studies stylistic competence at all stages of life, in both production and reception, and in typical and less typical contexts. It discusses the main factors which make ‘developmental’ research within stylistics problematic, and which may contribute to the fragmented nature of the discipline. The wide range of topics within developmental research often calls for an interdisciplinary approach. The great variability in the way speakers communicate and interact with one another, the limited capacity to make generalisations from the research, and the analysis of various types of ‘imperfect’ language all present significant methodological challenges.
Communicative culture on the internet and media linguoecology
Authors: Klushina Natalia
Published: October 2022

The development of digital technologies impacted Internet-communication, which has become the dominant type of communication and a new form of language use. The Internet today is the most influential sphere of social communication, and it has a strong influence on the transformation of traditional norms and rules of speech behavior – both public and interpersonal. The digitalization of language and the digitalization of culture has posed a number of new problems for society: from the destruction of traditional and the emergence of a new literacy in Internet communication to the formation of a new type of culture – media culture, with certain communicative dominants that distinguish it from traditional culture. The media and digital turns in modern linguistics have served as triggers for the awareness of the new linguistic reality being formed in the Internet environment as an increasingly significant part of modern media space. Therefore, it is necessary to create within the framework of the new scientific direction of linguoecology an independent field, which we have conventionally designated as media linguoecology. We think of media linguoecology as a theoretical and applied discipline, in the scientific field of which not only riskogenic zones of Internet communication will be identified, but also ways of overcoming them will be worked out.
Fibre Optical Coupler Simulation by Comsol Multiphysics Software
Authors: Elsts E. , Supe A. , Spolitis S. , Zakis K. , Olonkins S. , Udalcovs A. , Murnieks R. , Senkans U. , Prigunovs D. , Gegere L. , Draguns K. , Lukosevics I. , Ozolins O. , Grube J. , Bobrovs V.
Published: October 2022

The paper presents a simulation model developed for a special optical coupler intended for coupling radiation from signal and pump sources used for the realization of cladding-pumped doped fibre amplifiers. The model is developed in COMSOL Multiphysics and used to assess the pumping efficiency for different side pumping angles and different numbers of electromagnetic modes. The obtained results show that the highest pumping efficiency, above 75 %, is achieved for 5–14 modes when two fibres representing the pump source and the signal source form a 10-degree angle between their central axes. The search for the optimal number of modes corresponds to the development trend in optical coupler technology where the multimode pumping by light-emitting diode (LED) replaces the classical scheme with a single-mode pumping by a laser diode (LD).
Potential Decay Simulation on Insulating Films
Authors: Kasri S. , Herous L. , Smili K. , Kimour M. T. , Dekhane A.
Published: October 2022

Surface potential decay (SPD) of a corona charged polymeric material is a powerful tool to characterise electrical properties such as charge transport, trapping/detrapping and recombination. Over the years, various predictive simulation techniques have been proposed to describe charge transport within the material. Despite recent progress, it appears that there have been a few attempts to theoretically interpret the nature of the charge migration on the insulation surface. The aim of the present paper is to introduce a new technique with differential evolution algorithm (DEA) to reveal the steady state surface potential decay experimental results. Experimental measurement was carried on a thin film of polyethylene terephthalate (thickness: 0.5 mm; surface: 50 mm × 50 mm). The domains of variation of the factors used were respectively: 1000 V to 1800 V; 25 to 55 °C; 50 % to 80 %. The simulation results show that computational modelling and optimization approaches may improve the effectiveness to characterise electrical properties of polymers. More importantly, these studies demonstrate that DEA is effective and performs better than the experimental design method.
An Investigation of Design and Simulation of Horizontal Axis Wind Turbine Using QBlade
Authors: Altmimi Amani I. , Aws Aya , Jweeg Muhsin J. , Abed Azher M. , Abdullah Oday I.
Published: October 2022

The wind turbine blade design is important in obtaining an effective wind turbine. In the field of wind energy, it is essential to understand the design and parameters affecting the blades of the wind turbine in order to obtain a successful design. However, most of the parameters are dependent on each other and this makes the design of wind turbines a challenging task. This research paper used the QBlade software to analyze and optimize the behavior of the small horizontal axis wind turbine. The software applies the Blade Element Momentum Theory (BEM) to study the wind turbine blades by calculating the drag and lift coefficients which were achieved by dividing the blades into 10 ascending segments. The twist angle and chord length of the blade are optimized to get the highest performance. Among the various airfoil types, the SG-6041 airfoil type was selected to build the blade structure. The calculated power coefficient was almost 0.4, which is considered high given that it was calculated under 10 m/s average wind speed and 1-meter length blade conditions. Where all the results are logical and reasonable, the software is proven to be reliable. The paper also evaluates the wind characteristics in different locations in Iraq in order to find the most optimal promising locations in Iraq.
Adverse Influence of Legal Surroundings of the Historical Relics of the Underground Works in the Area of Lower Silesia on Removal of the Environmental Risks Related to Them
Authors: Madziarz Maciej , Kotarska Izabela
Published: October 2022

This paper presents the complexity of issues related to removal of risks related to historical mining workings and underground structures that are located numerously in the area of the Sudetes and their Foothills (Lower Silesia). These grounds, rich in raw materials, feature complex political and economic history, the material remnants of which are i.a. different kinds of underground structures of the anthropogenic origin, predominantly scantily surveyed and constituting risks resulting both from sheer existence of incorrectly or almost completely not liquidated underground hollows and especially from various sorts of wastes that have been accumulated there—including hazardous ones. Due to incorporation after World War 2 of a part of Lower Silesia into Poland (so called “Recovered Territories”), these historical workings and underground structures were created in the area of another state (Germany), which is the cause of a number of uncertainties concerning both the legal status of these objects and determining the form its responsibility for eradication of the risks related to them will take. An excellent example of this kind of situation constitutes the issue of the cluster of the underground workings located in the area of the town of Bolków where, in the years 1943–1944, an attempt was undertaken to locate an underground factory of airplane subassemblies there. Over half a century since the end of World War 2, an accumulation of potentially hazardous substances was discovered there—probably petroleum-derived, which have never been identified correctly and their present storage place remains unknown—due to an illegal penetration of the underground places by unauthorized persons and theft of the artefacts located there (including containers with an unknown content).
Hybrid Threats and Counter-Hybrid Solutions: A Comparative Case Study Analysis of Croatia, North Macedonia, and Bosnia and Herzegovina
Authors: Mikac Robert , Mitrevska Marina , Smajić Mirza
Published: October 2022

Hybrid threats are not new security challenges, but they are becoming more and more pronounced, primarily due to the situation in Ukraine, where multiple hybrid activities are underway by Russia. As central actors in the European security architecture, the European Union and NATO recognise that both organisations, their member states and other countries in Europe are exposed to various forms of hybrid threats. However, this ability to recognise hybrid threats and especially the development of counter-hybrid solutions is an open question for some smaller countries. In order to investigate the above, this paper focuses on hybrid threats and counter-hybrid solutions by analysing the state of affairs in Croatia, North Macedonia, and Bosnia and Herzegovina. Our goal is to explore this area and answer the following research questions: What hybrid threats are Croatia, North Macedonia, Bosnia and Herzegovina exposed to? How do they deal with them? What counter-hybrid solutions are being developed?
The Role, Expectations and Challenges of High Representative in Bosnia and Herzegovina
Authors: Beglerović Nađa
Published: October 2022

Bosnia and Herzegovina (BiH) longs for stability and development as it continues to be held back by the dysfunctional political system, weak institutions, rampant corruption and ethnonationalist rhetoric. It is caught in a vicious cycle of crises generated by some of its political elite that has hampered BiH’s social, political and economic progress. The international community, including the Office of High Representative (OHR), has taken on the responsibility of safeguarding the rights of three Constituent people and Others, ensuring peace prevails in BiH (OHR 2022). In particular, the OHR was established to drive reforms and institution-building in BiH but has often been hobbled by inadequate and reluctant political support. Considering the uniqueness of the High Representative’s position in BiH, further research is needed on its role, evolution, impact and acceptance. The research applies the role theory to examine the HR role (i.e., conception, performance and recognition). The OHR continues to play an essential role in BiH and cannot be closed until BiH makes significant progress toward state-building, which includes establishing strong institutions and addressing the democratic deficit, promoting a common national identity and the interethnic trust.
Present and Future Availability of Livestock Manure for Biogas Production in Latvia
Authors: Lagzdins Ainis
Published: October 2022

In order to address existing and foreseen climate change and environmental challenges, the European Commission has adopted a set of proposals as part of the European Green Deal to reduce emissions of greenhouse gases and become the first climate-neutral continent in the world. In the energy sector it is planned to implement specific actions to increase the contribution from renewable sources of energy. Livestock manure as a renewable resource can be processed to produce biogas through anaerobic digestion processes. This study aimed to estimate the amount of livestock manure potentially available for biogas production in Latvia based on statistical information on the number of animals representing current and past trends, and forecasts for the future provided by the results of the Latvian Agricultural Sector Analysis Model (LASAM).

The results of this study showed that the share of livestock manure processed to produce biogas has increased considerably during the time period from 2010 to 2019 in all groups of livestock considered for this application in Latvia. However, there are still opportunities to increase the share of manure utilised for anaerobic digestion, especially in the livestock groups of dairy cows and non-dairy cows, as only 16% and 13% of the available amount of manure was processed in 2019, respectively. The LASAM results indicate that the number of animals will experience negligible changes or will decrease; therefore, more attention will need to be paid to increase the efficiency of processing the existing amount of manure rather than relying on an additional amount of manure available for biogas production.
Sensory and Textural Properties of Frozen Muffins Prepared with Cottage Cheese and Tofu
Authors: Klava Dace , Straumite Evita , Jansone Liene , Sedmalis Andris
Published: October 2022

Muffin is a flour confectionery product with an elastic texture. Nowadays, vegetable products are replacing traditional dairy products more often in the food sector. Tofu, which is a quintessential soy protein product, is one of the alternatives for making vegan products. The aim of this research was to determine the influence of defrosting processes to changes of sensory and textural properties of a muffins with cottage cheese and its vegan substitutes. Five types of muffins were used in the study – muffin without cottage cheese (control), muffin with cottage cheese, muffin with lactose-free cottage cheese, tofu muffin and tofu chickpea muffin, which were thawed after freezing in two ways (at room temperature and in a microwave oven). For the determination of muffin quality, the Quantitative descriptive method (QDA) was used, and for overall liking, the 7-point hedonic scale and acceptance – Just-about-Right (JAR) method were used. To evaluate physical-chemical and textural analysis, standard methods were used. The method of defrosting muffins – room (ambient) temperature or microwave – has no significant effect (p>0.05) on the quality and JAR rating of the muffins with cottage cheese and tofu. The obtained results showed that the addition of plant-based protein sources significantly reduces the volume of muffins; the texture of the muffins becomes softer, but more sticky. In the process of defrosting using a microwave, the structure of the muffins is drier, softer, whitish, and less sticky, compared to a muffin thawed at 22 °C.
In Vitro Testing of Lactic Acid Bacteria from Commercial Yoghurts
Authors: Lakstina Jana , Ciprovica Inga , Majore Kristine
Published: October 2022

Yoghurt has been known as an excellent source for delivering viable lactic acid bacteria (LAB) in concentrations providing benefits to the human host and microbiome. Different gastrointestinal tract (GIT) simulators have been developed and are successfully used to determine the viability of LAB from fermented dairy products in vitro studies. Commercial yoghurts were tested for digestibility using the GIT IT system Labfors 5 (INFORS HT, Switzerland). The length for both the gastric phase and the small intestinal phase was 120 min each. Yoghurt LAB colony-forming units were analysed prior to the GIT simulation test, as well as after the simulation test. The survival rate of LAB was evaluated based on the differences in the viable LAB count at the beginning and at the end of the experiment.

Tested yoghurts’ LAB were tolerated in the simulated gastric and small intestinal phases. Samples collected prior to and after the intestinal phase revealed that LAB had adapted and started to grow within 120 min. Our results showed the ability of LAB to recover in the intestinal phase which has been explained by the food matrix, which protects the bacteria from the elimination effect of intestinal secretions.

In addition, differences in survival rates of LAB significantly influenced the overall LAB colony-forming units in the gastrointestial tract. The chemical composition of the product has an influence on the survival rate of LAB, and it should be studied more thoroughly. In vitro studies are quite different from the assay in vivo studies; however, this information provides significant data about the viability of LAB from regularly consumed products and helps to modulate the influence of LAB on human microbiota.
Diagnostic performance of tomosynthesis, digital mammography and a dedicated digital specimen radiography system versus pathological assessment of excised breast lesions
Authors: Almasarweh Sa’ed , Sudah Mazen , Okuma Hidemi , Joukainen Sarianna , Kärjä Vesa , Vanninen Ritva , Masarwah Amro
Published: October 2022

Background

The aim of the study was to compare the performance of full-field digital mammography (FFDM), digital breast tomosynthesis and a dedicated digital specimen radiography system (SRS) in consecutive patients, and to compare the margin status of resected lesions versus pathological assessment.

Patients and methods

Resected tissue specimens from consecutive patients who underwent intraoperative breast specimen assessment following wide local excision or oncoplastic breast conservative surgery were examined by FFDM, tomosynthesis and SRS. Two independent observers retrospectively evaluated the visibility of lesions, size, margins, spiculations, calcifications and diagnostic certainty, and chose the best performing method in a blinded manner.

Results

We evaluated 216 specimens from 204 patients. All target malignant lesions were removed with no tumouron-ink. One papilloma had positive microscopic margins and one patient underwent reoperation owing to extensive in situ components. There were no significant differences in measured lesion size among the three methods. However, tomosynthesis was the most accurate modality when compared with the final pathological report. Both observers reported that tomosynthesis had significantly better lesion visibility than SRS and FFDM, which translated into a significantly greater diagnostic certainty. Tomosynthesis was superior to the other two methods in identifying spiculations and calcifications. Both observers reported that tomosynthesis was the best performing method in 76.9% of cases. The interobserver reproducibilities of lesion visibility and diagnostic certainty were high for all three methods.

Conclusions

Tomosynthesis was superior to SRS and FFDM for detecting and evaluating the target lesions, spiculations and calcifications, and was therefore more reliable for assessing complete excision of breast lesions.
Workability and Strength Characteristics of Alkali-Activated Fly ASH/GGBS Concrete Activated with Neutral Grade Na2SiO3 for Various Binder Contents and the Ratio of the Liquid/Binder
Authors: Paul Gugulothu Vikas , Gunneswara Rao T. D.
Published: October 2022

Alkali-activated fly ash/GGBS concrete (AAFGC) is a new blended concrete that has been studied by many researchers due to its environmental advantages and better technological characteristics. However, the effect of various factors on AAFGC fresh and hardened properties has not yet been thoroughly studied. The literature mainly describes the combination of NaOH and Na2SiO3 as an activator for the AAFGC’s activation, but alkali-activated GGBS concrete (AAGC) prepared with this activator solution is less workable due to its rapid setting behaviour. In this study, AAFGC was prepared using neutral grade liquid Na2SiO3 with a SiO2/Na2O ratio of 2.92. An experimental program was performed for fly ash-GGBS combinations (100-0, 50-50, 0-100), solution/binder ratios (0.6, 0.65, 0.7) and binder contents (300, 400 and 500 kg/m3) to evaluate the workability and the compressive and tensile strength of AAFGC. The results of this study show that a water glass of 2.92 silica modulus used as an activator to prepare AAFGC under ambient curing is very useful in the construction industry.
Modelo conceptual del consumo de alimentos en un contexto de sustentabilidad durante la pandemia por Covid-19
Authors: Leyva-Hernández Sandra Nelly , Arango-Ramírez Paola Miriam , González-Rosales Virginia Margarita , Galván-Mendoza Óscar
Published: October 2022

Objetivo: proponer un modelo conceptual para el análisis del consumo de alimentos en un contexto de sustentabilidad durante la pandemia por Covid-19. Metodología: revisión bibliográfica sistemática mediante búsqueda de datos en Web of Science y Scopus de artículos. Se seleccionaron los de investigación original, publicados desde el inicio de la pandemia en diciembre de 2019 sobre el comportamiento del consumo de alimentos en un contexto de sustentabilidad. Resultados: se identificaron factores externos como los estímulos de objetos entre los que se encontraron, el precio, la disponibilidad, la oferta online, la calidad, la variedad, el reconocimiento, responsabilidad social y la seguridad alimentaria, y como estímulos psicológicos se encuentran el riesgo percibido y la fuerza del evento Covid-19, que afectan el estado interno del consumidor, y conducen a un comportamiento de compra como lo postula el modelo estímulo-organismo-respuesta. Limitaciones: la dificultad para el acceso a estudios publicados por suscripción restringió el análisis a investigaciones de acceso abierto, la búsqueda se limitó a dos bases de datos. Conclusiones: bajo este modelo se puede cuantificar el efecto del Covid-19 en el estado interno del consumidor y analizar cómo esto provoca el consumo de alimentos sustentables. Los consumidores optan por comprar productos sustentables por sus valores de salud, sociales y ambientales y por la experiencia de disfrute involucrada en su compra, que se ven afectados por estímulos de objetos y psicológicos.
Antioxidant effect evaluation of drugs with different chemical structures by the degree of mast cell degranulation under photodynamic damage
Authors: Sonin D. L. , Fayzullina D. R. , Zaitseva E. A. , Petrishchev N. N.
Published: October 2022

Introduction. This model of skin acute inflammation caused by photodynamic damage (PHD), where reactive oxygen species (ROS) play a key role, enables the analysis of the microcirculation (MCC) dysfunction and degranulation of mast cells (MCs) at the site of exposure. The current study explored the IgE-independent mechanisms of MCs activation caused by PHD and the possibility of its pharmacological correction. Aim of the study – to evaluate the possibilities of using the model of acute inflammation induced by ROS during PHD to study the MCs contribution to the regulation of vascular permeability and to study angioprotective and MCC-improving drugs at the preclinical stage. Materials and methods. Male Wistar rats were injected with a photosensitizer, then anesthetized and laser irradiated 3 hours later, followed by one of the following drugs: hydrocortisone (HC), ethylmethylhydroxypyridine succinate (ES), or quinacrine (QC). Skin MCC was investigated by laser Doppler flowmetry. Calculation and morphometry of MCs was carried out on film preparations of loose connective tissue of the skin. Results. Immediately after PHD, the blood flow in the control group was 1.9 [1.4; 2.3] p. u., which is 55 % less than the initial values. Partial restoration of blood flow up to 3.7 [3.3; 4.0] p.u. was observed after one hour of observation (88 % of baseline, p<0.001). Despite the administration of HC and ES, the blood flow after PHD decreased by 8,5 and 32,5 %, respectively. After an hour, it was only 78 % of the baseline. Intravenous administration of QC immediately after irradiation, lead to decrease of the blood flow only 28 %, and after an hour the blood flow was completely restored. The degree of MCs degranulation after the intravenous administration of HC and QC is almost equal and characterized by a decrease in the number of MCs with complete (anaphylactic) degranulation to 27.5 [21.6; 29.4] and 26.4 [22.5; 32.5] %, respectively, versus 46.9 [47.7; 52] % in the control group (p<0,05); however, after the administration of ES, the results are comparable with the intact control. Non-parametric correlation analysis did not reveale statistically significant difference between blood flow one hour after photodynamic exposure and morphometric types of MCs in groups with various drugs. Conclusion. Differences between the drug effects on the skin blood flow and the IgE-independent MCs activation is confirmed by the absence of a correlation between these parameters. QC, in comparison with ES and HC, is more effective in relation to dysfunction of the skin MCC. Under these conditions, the combined use of anti-inflammatory and antioxidant drugs seems promising.
Prognostic Value of Sleep Disturbances in Covid-19 Patients
Authors:   Fondazione Poliambulanza Istituto Ospedaliero, Rozzini Renzo
Published: October 2022

Study objectives: To evaluate sleep disorders in hospitalized patients with respiratory failure due to COVID-19 and assess their potential association with prognosis.
Hydrogel scaffolds in diabetic wound healing: A mini review
Authors: Rumaisa Fathima , Mini S.
Published: October 2022

A sedentary lifestyle has paved a rapid upsurge in diabetes prevalence worldwide and is often allied with defective wound healing and impaired reparative responses. Hydrogel-based biomaterials are designed to mimic natural extracellular matrix to promote cell invasion, angiogenesis, re-epithelialization and inhibit persistent inflammation thereby accelerating the wound healing process. Hydrogels are hydrophilic polymer chains cross-linked to a three-dimensional solid using physical and chemical crosslinks ensuring the structural integrity of the hydrogels that can clench a large amount of water. These skin substitutes are fine-tuned to reiterate the aspects of the wound healing cascade to facilitate complete skin repair with restored function and tissue integrity. This study reviews and discusses the various aspects of hydrogels and their role in diabetic wound healing.
Teknik Menyusui yang benar pada Ibu Nifas di Klinik Pratama Ar-Rabih Tahun 2021
Authors: Sianturi Wenti Sintia Mutiara , Rina Yulviana
Published: October 2022

Breastfeeding is an unrivaled way of providing ideal food for the healthy growth and development of babies. Often the breastfeeding process fails, especially in primigravida postpartum mothers. This can be due to the lack of knowledge of mothers about the correct breastfeeding technique. For that a mother needs someone who can guide her in terms of breastfeeding. This case report aims to provide midwifery care to postpartum mothers who still lack knowledge about correct breastfeeding techniques so that postpartum mothers do not experience problems breastfeeding their babies. The case study was carried out at the Ar-Rabih Primary Clinic and then continued with care at the patient's home. Midwifery care for Mrs. S is carried out starting from 07 May 2021 to 09 June 2021. The visit is carried out for 2 times. The method of documentation in the form of SOAP. This case study was conducted on primigravida postpartum women. From the results of this Final Project, it was obtained that the postpartum mother at the first visit still did not know the correct breastfeeding technique but after the author provided midwifery care regarding the correct breastfeeding technique, the postpartum mother finally understood and understood the correct breastfeeding technique. Likewise, on the second visit conducted by the author, it was found that the postpartum mother had no complaints about the correct breastfeeding technique and had been able to apply it when breastfeeding her baby. It is recommended to BPM or Midwifery Clinic to pay more attention to counseling about correct breastfeeding techniques, so that postpartum mothers can understand and practice it.

 

Keywords         : Breastfeeding Techniques, Postpartum mothers
First report of Sciobia (Sciobia) bolivari (Chopard 1937) (Orthoptera: Gryllidae), in the digestive tract of the Cattle egret (Bubulcus ibis (L. 1758)) in Algeria
Authors: Temimi Ines , Marniche Faiza
Published: October 2022

In order to determine the diet of the cattle egret Bubulcus ibis (L. 1758), a study was carried out from January 2017 until July 2018 in two integral wetlands in El Kala National Park (PNEK). These two sites are included in the list of the Ramsar Convention on wetlands of international importance. They are located in northeast Algeria: Oubeïra Lake (36° 50' N, 08° 23' E) and Tonga Lake (36° 53’N, 08° 31’E). The results obtained on a total of 126 cattle egrets allowed us to detect among the ingested prey found in the stomach contents, one species of Orthoptera related to the Ensifera suborder: Sciobia (Scioba) bolivari (Chopard 1937) for the first time in Algeria. This work provided the first report on Sciobia (Scioba) bolivari.
Influence of cocoa cultivation on the diversity and density of termites in the Azaguié zone (South of Côte d’Ivoire)
Authors: Kissi Perrine , Akpesse Akpa , Coulibaly Tenon , Koua Kouakou
Published: October 2022

Termites play an important role in the aeration and fertilization of soils where they abound. However, cultural practices influence their ecology. This study, which took place in Azaguié in the south of Côte d'Ivoire, aimed to know the diversity of termites that colonize cocoa plantations in comparison with the natural area. Three age classes of plantations have been defined: PC1 (from 0 to 5 years), PC2 (6 to 10 years old) and PC3 (over 30 years old). In each class of plantations, three transects 100 m long each, subdivided into 20 sections of 10 m2 (10 m x 2 m) have been demarcated. Three (3) monoliths were also dug by transect in order to know the density of hypogeal termites. Old plantations were more diversified with 18 species compared to plots PC1 (14 species) and PC2 (16 species). The natural area recorded the highest specific richness with 21 species sampled. The relative abundance of fungal termites in transects showed a high adaptability of these insects (18 occurrences in plots PC1 to 26 occurrences in natural area). With hypogeal termites, 16 species have been collected in all habitat types. The Jaccard Similarity Index showed large differences between species of hypogenous termites according to habitat types. No significant difference was observed between termite densities in selected plots. However, the distribution of termites in the depth of the soil was unevenly distributed and the surface layer of 0 - 10 cm concentrated the majority of termites. Cocoa production influences termite diversity and density, but the cessation of agricultural activities results in the recomposition of termite biodiversity.
A high entropy oxide as high-activity electrocatalyst for water oxidation
Authors: Kante Mohana V. , Monteiro Cunha Daniel , Weber Moritz L. , van den Bosch Iris C. G. , Heymann Lisa , van der Minne Emma , Ni Shu , Falling Lorenz J. , Koster Gertjan , Gunkel Felix , Nemšák Slavomír , Hahn Horst , Velasco Leonardo , Baeumer Christoph
Published: October 2022

High entropy materials are a new pathway in the development of high-activity (electro )catalysts because of the inherent tunability and coexistence of multiple potential active sites, which may lead to earth-abundant catalyst materials for energy-efficient electrochemical energy storage. In this report, we identify how the multi-cation composition in high entropy perovskite oxides (HEO) contributes to high catalytic activity for the oxygen evolution reaction (OER), i.e. the key kinetically limiting half-reactions in several electrochemical energy conversion technologies, including green hydrogen generation. We compare the activity of the (001) facet of LaCr0.2Mn0.2Fe0.2Co0.2Ni0.2O3-δ with the parent compounds (single B-site in the ABO3 perovskite). While the single B-site perovskites roughly follow the expected volcano-type activity trends, the HEO clearly outperforms all of its parent compounds with 2.8 to 100 times higher currents at fixed overpotential. As all samples were grown as an epitaxial layer, our results indicate an intrinsic composition–function relationships, avoiding the effects of complex geometries or unknown surface composition. In-depth X-ray photoemission studies reveal a synergistic effect of simultaneous oxidation and reduction of different transition metal cations during adsorption of reaction intermediates. The surprisingly high OER activity demonstrates that HEOs are a highly attractive, earth-abundant new material class for high-activity OER electrocatalysts, possibly allowing fine-tuning the activity beyond the scaling limits of mono- or bimetallic oxides.
Discovery of 1-benzhydryl piperazine-based HDAC inhibitors with anti-cancer and anti-metastatic properties against human breast cancer: synthesis, molecular modeling, in vitro and in vivo biological evaluation
Authors: Ruzic Dusan , Petkovic Milos , Djokovic Nemanja , Santibanez Juan , Ellinger Bernhard , Beljkas Milan , Gul Sheraz , Djuric Ana , Ganesan A. , Pavic Aleksandar , Srdic-Rajic Tatjana , Nikolic Katarina
Published: October 2022

Isoform-selective histone deacetylase (HDAC) inhibition is promoted as a rational strategy to develop safer anti-cancer drugs compared to non-selective HDAC inhibitors. Despite this presumed benefit, considerably more non-selective HDAC inhibitors have undergone clinical trials. In this report, we detail the design and discovery of potent HDAC inhibitors with 1-benzhydryl piperazine as a surface recognition group that differ in hydrocarbon linker. Surprisingly, in vitro HDAC screening identified two selective HDAC6 inhibitors (6b, IC50 = 186 nM and 9b, IC50 = 31 nM), as well as two non-selective nanomolar HDAC inhibitors (7b and 8b). The influence of linker chemistry of synthesized inhibitors on HDAC6 potency was studied using structure-based molecular modelling. The breast cancer cell-lines (MDA-MB-231 and MCF-7) were used to evaluate compound mediated in vitro anti-cancer, anti-migratory, and anti-invasive activities, leading to 8b as the most promising compound. In our study, 8b is identified as the HDAC inhibitor with very potent anti-angiogenic, anti-metastatic and anti-tumor effects in zebrafish MDA-MB-231 xenograft models at low micromolar concentrations.
Iron-mediated peptide formation in water and liquid sulfur dioxide under prebiotically plausible conditions
Authors: Sydow Constanze , Sauer Fabian , Siegle Alexander F. , Trapp Oliver
Published: October 2022

Peptides have essential structural and catalytic functions in living organisms. The formation of peptides requires the overcoming of thermodynamic and kinetic barriers. In recent years, various formation scenarios that may have occurred during the origin of life have been investigated, including iron(III)-catalyzed condensations. However, iron(III) catalysts require harsh conditions and the catalytic activity in peptide bond forming reactions is low. It is likely that in an anoxic environment such as that of the early Earth, reduced iron compounds were abundant, both on the Earth's surface itself and as a major component of iron meteorites. Here we show, that reduced iron activated by acetic acid mediates efficiently peptide formation. We observed, both in water and liquid sulfur dioxide, up to four amino acid/ peptide coupling steps and the formation of up to decamers. In 21 days 4.1% triglycine G3 and 11.3% tetraglycine G4 were formed. Addition of G3 and dialanine A2 yielded 26.0% G4. Therefore, this is a highly efficient and plausible route for the formation of the first peptides as simple catalysts for further transformations in such environments.
Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry
Authors: Palos Etienne , Dasgupta Saswata , Lambros Eleftherios , Paesani Francesco
Published: October 2022

Density functional theory (DFT) has been applied to modeling molecular interactions in water for over three decades. The ubiquity of water in chemical and biological processes demands a unified understanding of its physics, from the single-molecule to the thermodynamic limit and everything in between. Recent advances in the development of data-driven and machine-learning potentials have accelerated simulation of water and aqueous systems with DFT accuracy. However, the anomalous properties of water in the condensed phase, where a rigorous treatment of both local and non-local many-body interactions is in order, is often unsatisfactory or partially missing in DFT models of water. In this review, we discuss the modeling of water and aqueous systems based on DFT, and provide a comprehensive description of a general theoretical/computational framework for the development of data-driven many-body potentials from DFT reference data. This framework, coined MB-DFT, readily enables efficient many-body molecular dynamics (MB-MD) simulations of small molecules, in both gas and condensed phases, while preserving the accuracy of the underly- ing DFT model. Theoretical considerations are emphasized, including the role that the delocalization error plays in MB-DFT potentials of water, and the possibility to elevate DFT and MB-DFT to near-chemical-accuracy through a density-corrected formalism. The development of the MB-DFT framework is described in detail, along with its application in MB-MD simulations and recent extension to the modeling of reactive processes in solution within a quantum mechanics/many-body molecular mechanics (QM/MB-MM) scheme, using water as a prototypical solvent. Finally, we identify open challenges and discuss future directions for MB-DFT and QM/MB-MM simulations in condensed phases.
Stretching Peptides
Authors: Adams Zoë C. , Silvestri Anthony P. , Chiorean Sorina , Balo Brian P. , Shi Yifan , Holcomb Matthew , Walsh Shawn I. , Maillie Colleen A. , Pierens Gregory K. , Forli Stefano , Rosengren K. Johan , Dawson Philip E.
Published: October 2022

Advances in the modulation of protein-protein interactions (PPIs) enable the characterization of PPI networks that govern disease mechanisms and guide the design of novel therapeutics and probes. These PPIs are often characterized by complementary binding to shallow protein surfaces that are challenging to target using standard methods for high-affinity small molecule ligand generation. Compared to linear peptides, synthetically constrained epitopes provide an energetic advantage for binding PPI surfaces by decreasing unbound-state entropy. Such peptide stapling strategies promoting α-helix and β-hairpin structures are well developed. However, approaches for accessing common extended backbone structures are limited. Here we demonstrate the incorporation of a rigid, linear, diyne brace between side chains at the i to i+2 positions to generate a family of low molecular weight peptide macrocycles adopting extended backbones. We show by NMR and DFT studies that these ‘stretched peptides’ adopt rigid and stable conformations in solution which can be tuned to explore a wide range of extended peptide conformational space, including those inherent to β-strands and polyproline II (PPII) helices. The formation of the diyne brace is accomplished in excellent conversions (>95%) and is amenable to high throughput synthesis. The minimalist structure-inducing tripeptide core (< 300 Da) is amenable to further synthetic elaboration to optimize bioactivity and pharmacokinetics. We showcase the utility of diyne-braced peptides with the synthesis of macrocyclic inhibitors of bacterial signal 1 peptidase.
MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information
Authors: Heyndrickx Wouter , Mervin Lewis , Morawietz Tobias , Sturm Noé , Friedrich Lukas , Zalewski Adam , Pentina Anastasia , Humbeck Lina , Oldenhof Martijn , Niwayama Ritsuya , Schmidtke Peter , Fechner Nikolas , Simm Jaak , Arany Adam , Drizard Nicolas , Jabal Rama , Afanasyeva Arina , Loeb Regis , Verma Shlok , Harnqvist Simon , Holmes Matthew , Pejo Balasz , Telenczuk Maria , Holway Nicholas , Dieckmann Arne , Rieke Nicola , Zumsande Friederike , Clevert Djork-Arné , Krug Michael , Luscombe Christopher , Green Darren , Ertl Peter , Antal Peter , Marcus David , Do Huu Nicolas , Fuji Hideyoshi , Pickett Stephen , Acs Gergely , Boniface Eric , Beck Bernd , Sun Yax , Gohier Arnaud , Rippmann Friedrich , Engkvist Ola , Göller Andreas H. , Moreau Yves , Galtier Mathieu N. , Schuffenhauer Ansgar , Ceulemans Hugo
Published: October 2022

Federated multi-partner machine learning can be an appealing and efficient method to increase the effective training data volume and thereby the predictivity of models, particularly when the generation of training data is resource intensive. In the landmark MELLODDY project, each of ten pharmaceutical companies realized aggregated improvements on its own classification and/or regression models through federated learning. To this end, they leveraged a novel implementation extending multi-task learning across partners, on a platform audited for privacy and security. The experiments involved an unprecedented cross-pharma dataset of 2.6+ billion confidential experimental activity data points, documenting 21+ million physical small molecules and 40+ thousand assays in on-target and secondary pharmacodynamics and pharmacokinetics. Appropriate complementary metrics were developed to evaluate predictive performance in the federated setting. In addition to predictive performance increases in labeled space, the results point towards an extended applicability domain in federated learning. Increases in collective training data volume, including by means of auxiliary data resulting from single concentration high-throughput and imaging assays, continued to boost predictive performances, albeit with saturating return. Markedly higher improvements were observed for pharmacokinetics and safety panel assay-based task subsets.
Beyond single-crystal surfaces: The GAL21 water/metal force field
Authors: Clabaut Paul , Beisert Matthieu , Michel Carine , Steinmann Stephan
Published: October 2022

Solvent effects are notoriously difficult to describe for metallic nano-particles (NPs). Here, we introduce GAL21 the first pair wise additive force field that is specifically designed to modulate the near chemisorption energy of water as a function of the coordination numbers of the metallic atoms. We find a quadratic dependence to be most suitable for capturing the dependence of the adsorption energy of water on the generalized coordination number (GCN) of the metal atoms. GAL21 has been fitted against DFT adsorption energies for Cu, Ag, Au, Ni, Pd, Pt, and Co on 500 configurations and validated on about 3000 configurations for each metal, constructed on five surfaces with GCNs varying from 2.5 to 11.25. Depending on the metals, the RMSD is found between 0.7 kcal·mol−1 (Au) to 1.6 kcal·mol−1 (Ni). Using GAL21, as implemented in the open-source code CP2K, we then evaluate the solvation energy of Au55 and Pt55 NPs in water using thermodynamic integration. The solvation free energy is found to be larger for Pt and Au, and systematically larger than 200 kcal·mol−1, demonstrating the large impact of solvent on the surface energetics of NPs. Still, given that the amorphous NPs are both, the most stable and the most solvated ones, we do not predict a change in preferred morphology between the gas-phase and in water.
Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations
Authors: Iino Tsubasa , Shiozaki Toru , Yanai Takeshi
Published: October 2022

We present an algorithm for evaluating analytic nuclear energy gradients of the state-averaged density matrix renormalization group complete-active-space self-consistent field (SA-DMRG-CASSCF) theory, based on newly derived coupled-perturbed (CP) DMRG-CASSCF equations. The Lagrangian for the conventional SA-CASSCF analytic gradient theory is extended to the SA-DMRG-CASSCF variant that can fully consider the whole set of constraints on the parameters of multi-root canonical matrix product states (MPSs) formed at all the DMRG block configurations. An efficient algorithm to solve the CP-DMRG-CASSCF equations for determining the multipliers was developed. The complexity of the resultant analytic gradient algorithm is overall the same as that of the unperturbed SA-DMRG-CASSCF algorithm. In addition, a reduced-scaling approach was developed to directly compute the SA reduced density matrices (SA-RDMs) and their perturbed ones without calculating separate state-specific RDMs. As part of our implementation scheme, we neglect the term associated with the constraint on the active-active (AA) orbital rotation in the Lagrangian. This rotation, usually realized by the orbital localization, regulates the noninvariance of the DMRG-CASSCF wavefunction to the AA rotation. Thus, errors from the true analytic gradients may be caused in this scheme. The proposed gradient algorithm was tested with the spin-adapted implementation by checking how accurately the computed analytic energy gradients reproduce the numerical gradients of SA-DMRG-CASSCF energies using a common number of renormalized basis. The illustrative applications show that the errors are sufficiently small when using a typical number of the renormalized basis, which is required to attain adequate accuracy in the DMRG's total energies.
Arquitectura accesible: proyecto de centro educativo público para niños con discapacidad visual en el distrito de San Juan de Lurigancho, Lima
Authors: Hung Arrunategui Pamela Carolina
Published: October 2022

Vivimos en una sociedad donde la persona con discapacidad generalmente es marginada por omisión, lo que afecta la mayoría de sus derechos, entre ellos, el acceso a una educación digna. Hay en Lima un gran déficit de centros educativos para estas personas, en especial para las que tienen problemas visuales, y los que hay no ofrecen una infraestructura inclusiva, ni siquiera adaptada para que puedan desarrollarse con normalidad. Este artículo presenta la propuesta de un centro educativo público para niños invidentes en el distrito de San Juan de Lurigancho, en Lima, apostando por un diseño creativo e inclusivo para el desarrollo de las habilidades y competencias del alumno discapacitado.
SURFACE IRRIGATION SUITABILITY ASSESSMENT OF THE SOME SOILS IN AKOKO EDO LOCAL GOVERNMENT AREA OF EDO STATE, NIGERIA
Authors: W. P. Agbai
Published: October 2022

Irrigation is necessary and important for all year round cultivation of crops and fertigation, without which some crops will perish. Surface irrigation is the cheapest means of irrigation applied amongst farmers, which has sustained food security over the years. The purpose of this study is to provide irrigation data for land users in the area, as irrigation survey has not been carried out in the said area. This study assesses surface, drip and sprinkler irrigation suitability for some sandy soils in Akoko Edo Local Government Area of Edo state including Ikpeshi, Unem-Nekhua and Ososo, Nigeria. A parametric approach was employed. The result shows that the sandy soils of the areas were marginally suitable (S3) for surface irrigation with Ikpeshi, Unem-Nekhua and Ososo soils recording suitability index of 44.67, 52.25 and 52.25. Ikpeshi and Unem-Nekhua soils were moderately suitable (S2) for sprinkler and drip irrigation with suitability index of 63.2 and 76.7, 70 and 71.3. Ososo soils were highly suitable (S1) for both sprinkler and drip irrigation system with suitability index and 95 and 80.8. The result will guide land users in utilizing the lands according to their suitability.