cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Corn and Cotton Producers' Prevented Planting Decision
Creators: name: Adkins, Kevin
name: Boyer, Christopher N.
name: Smith, S. Aaron
name: Griffith, Andrew P.
name: Muhammad, Andrew
name: McClure, Angela
name: Raper, Tyson
name: Adkins, Kevin
name: Boyer, Christopher N.
name: Smith, S. Aaron
name: Griffith, Andrew P.
name: Muhammad, Andrew
name: McClure, Angela
name: Raper, Tyson
Publisher: name: Unknown
Year: 2019
Subjects: subject: Crop Production/Industries
subject: Farm Management
subject: Livestock Production/Industries
subject: Production Economics
subject: Risk and Uncertainty
subject: Corn
subject: Cotton
subject: Producers
subject: Prevented
subject: Planting
subject: Decision
subject: Crop
subject: insurance
subject: programs
subject: risk
subject: revenue
subject: protection
subject: yield

description: Federal crop insurance programs have a prevented planting provision that can protect producers from the financial losses and risk associated with not being able to plant the intended crop within the planting period. Revenue protection, revenue protection with harvest price exclusion, yield protection, and area risk protection insurance policies pay indemnities if producers were unable to plant the insured crop by a designated final planting date or within any applicable late planting period due to natural causes, typically drought or excess moisture (USDA, Federal Crop Insurance Corporation, 2017). The final planting date is the W 820 Corn and Cotton Producers’ Prevented Planting Decision Kevin Adkins, Graduate Research Assistant Christopher N. Boyer, Associate Professor S. Aaron Smith, Assistant Professor Andrew P. Griffith, Associate Professor Andrew Muhammad, Professor and Blasingame Chair of Excellence Department of Agricultural and Resource Economics Angela McClure, Professor Tyson Raper, Assistant Professor Department of Plant Sciences 2 Corn and Cotton Producers’ Prevented Planting Decision last day a producer can plant the insured crop and receive full coverage from their crop insurance policy. The late planting period is generally a maximum of 25 days after the final planting date but can vary depending on the crop. Table 1 provides important dates for Tennessee corn and cotton producers when examining prevented planting decisions (USDA, Risk Management Agency, 2019).
Electronic Supplementary Material from Predictability of thermal fluctuations influences functional traits of a cosmopolitan marine diatom
Creators: name: Gill, Raissa L.
name: Collins, Sinead
name: Argyle, Phoebe A.
name: Larsson, Michaela E.
name: Fleck, Robert
name: Doblin, Martina A.
Publisher: name: The Royal Society
Year: 2022
Subjects: subject: Microbiology
subject: FOS: Biological sciences
subject: Environmental Science
subject: Ecology

description: This document contains the supplementary methods for the Adrift simulation and quantification of reactive oxygen species. It also contains supplementary figures 1-3 which depict: 1) a summary of the environmental conditions experienced by virtual diatoms in the Adrift simulation, 2) a schematic of the experimental thermal regimes used in the study, and 3) the results of the reactive oxygen species assessment.
ISSP1999: Social Inequality III
Creators: name: Gendall, Philip
Publisher: name: The University of Auckland
Year: 2017
Subjects: subject: Sociology
subject: FOS: Sociology

description: The ninth of 20 years of International Social Survey Programme (ISSP) surveys within New Zealand, by Professor Philip Gendall, Department of Marketing, Massey University.A verbose rundown on topics covered follows.Attitudes towards social inequality. Social background and good relations as most important prerequisites for success in the society; most important criteria for social mobility (scale: personal effort, intelligence or corruption); reasons for and acceptance of social inequality; self-assessment of payment suitable for performance; estimation of actual and adequate monthly income for occupational groups; responsibility of government to reduce income differences; attitude to a progressive tax rate; assessment of the economic differences between poor and rich countries; attitude towards compensation by additional taxes in the wealthy countries (redistribution).Justification of better medical supply and better education for people with higher income; assumption of conflicts between social groups in the country; self-assessment on a top-bottom-scale and expectation of the individual level in 10 years; social mobility; criteria for the classification of payment for work (scale: responsibility, education, supervisor function, needed support for family and children or quality of job performance); feeling of a just payment; characterisation of the actual and the desired social system of the country, measured by classification on pyramid diagrams; Self-assessment of the respondent as well as classification of an unskilled factory worker and a chairman of a large corporation on a top-bottom-scale; number of books in the parental home in the respondent’s youth.Demography: Age; sex; living together with a partner; marital status; school education; denomination; occupation status; profession (ISCO code); occupation in the public sector; autonomy; working hours per week; net income of the respondent; supervisor function; occupation status, profession and supervisor function of the partner; household structure; family income; size of household; city size; region; own unemployment within the last few years and duration of this unemployment; religiousness; frequency of going to church; forms of the faith in God; Self-assessment of the social class; union membership; party preference; participation in elections; Living situation and living status; in some countries: ethnic membership of the respondent.
Perspektiven von Schüler*innen als Möglichkeit der Zusammenschau fachdidaktischer und erziehungswissenschaftlicher Ansprüche an eine inklusionsorientierte Lehrer*innenbildung – Potentiale alternativer Denkansätze für sachunterrichtliches Lernen?
Creators: name: Oldenburg, Maren
name: Schomaker, Claudia
Publisher: name: widerstreit sachunterricht
Year: 2024
Subjects: subject: 000

description: Inklusionsorientierter Sachunterricht verfolgt den Anspruch, fachliche Ziele unter den Bedingungen inklusionsorientierten Unterrichts zu vereinen (Pech & Schomaker 2013, S. 343, 353). Das Wissen um und der Einbezug von Schüler*innenvorstellungen zu fachlichen Phänomenen stellen seit jeher wichtige Ausgangslagen sachunterrichtlichen Lernens dar. Sollen die Schüler* innenperspektiven1 aber nicht nur im Hinblick auf die Phänomene des Fachunterrichts, sondern ebenso hinsichtlich der Bedingungen inklusionsorientierten Unterrichts berücksichtigt werden, wird deutlich, dass nur bedingt Erkenntnisse über die Sichtweisen von Schüler*innen auf ebendiese unterrichtlichen Konditionen vorliegen. Das Erleben von Prozessen der Differenzierung – als eine solche zentrale Bedingung – aus Perspektive der Schüler*innen kann daher als Forschungsdesiderat bestimmt werden (exempl. Buchner & Scho-issengeyer 2019; detaillierterer Überblick zur Studienlage siehe Oldenburg 2021, S. 33ff.).
Rezension zu: Julia Menger, Michael Denninghoff & Thomas Menger (2023): Erste Hilfe im Sachunterricht. Bern.
Creators: name: Reimer, Monika
Publisher: name: widerstreit sachunterricht
Year: 2024
Subjects: subject: 000

description: Das Buch „Erste Hilfe im Sachunterricht“ von Julia Menger, Michael Denninghoff und Thomas Menger bietet einen umfassenden Einblick in den Inhalt Erste Hilfe und dessen Thematisierung in der Primarstufe. Zunächst werden die theoretischen Grundlagen, die zum Inhalt Erste Hilfe bisher nur vereinzelt vorlagen, systematisiert und mit sachunterrichtsdidaktischen Prinzipien verknüpft. Im Anschluss werden Lerneinheiten im Rahmen eines Spiralcurriculums dargestellt. Diese zeichnen sich dadurch aus, dass sie fachwissenschaftlich, fachdidaktisch und forschungsbasiert entwickelt und von Praktiker*innen erprobt und evaluiert wurden. Diese Verknüpfung ist die Grundidee der gesamten Reihe „Sachlernen in der Primarstufe – Fachdidaktisch fundierte Praxis“ und macht das Buch zu einem wertvollen Beitrag sowohl für Lehrkräfte als auch für Fachdidaktiker*innen. Eine Besonderheit stellen die vielfältigen selbstgestalteten Abbildungen dar, die die Inhalte des Buches übersichtlich zusammenfassen und strukturieren. Dabei sind nicht nur die Darstellungen zur Ersten Hilfe, sondern auch die allgemeinen Gedanken zu gutem Sachunterricht sehr wertvoll. Die Materialien, die alle online heruntergeladen werden können, sind zielführend und ansprechend gestaltet. Der einzige Aspekt, der kritisiert werden könnte, ist das etwas animistisch anmutende Logo des Spiralcurriculums (siehe Abb. 1). Bei genauerer Betrachtung der Gesamtkonzeption wird aber deutlich, dass es sich um sehr fundierte Materialien und keinesfalls um Kindertümelei handelt. Insgesamt ist es den Autor* innen hervorragend gelungen, die Materialien so zu gestalten, dass diese von den Lehrkräften an die eigene Lerngruppe angepasst werden können. Trotz dieser Offenheit wird aber genug Hilfestellung gegeben, um die Lehrkräfte bei diesem – oft von Unsicherheiten geprägten Inhalt – nicht zu überfordern.
Exploring the mechanism of C473D mutation on CDC25B causing weak binding affinity with CDK2/CyclinA by molecular dynamics study
Creators: name: Li, Li-Peng
name: Li, Hao-Xin
name: Zhou, Hui
name: Li, Wei-Ya
name: Wang, Run-Ling
name: Zhang, Ying-Chi
name: Ma, Ying
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Pharmacology
subject: Biotechnology
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Developmental Biology
subject: Cancer
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Computational Biology

description: CDC25B belongs to the CDC25 family, and it plays an important part in regulating the activity of CDK/CyclinA. Studies have shown that CDC25B is closely related to cancer development. When CYS473 on CDC25B is mutated into ASP, the affinity between CDC25B and CDK2/CyclinA weakens, and their dissociation speed is greatly improved. However, the mechanism by which the CDC25BC473D mutant weakens its binding to CDK2/CyclinA is unclear. In order to study the effect of CDC25BC473D mutants on CDK2/CyclinA substrates, we constructed and verified the rationality of the CDC25BWT:CDK2/CyclinA system and CDC25BC473D:CDK2/CyclinA system and conducted molecular dynamics (MD) simulation analysis. In the post-analysis, the fluctuations of residues ARG488-SER499, LYS541-TRP550 on CDC25B and residues ASP206-ASP210 on CDK2 were massive in the mutant CDC25BC473D:CDK2/CyclinA system. And the interactions between residue ARG492 and residue GLU208, residue ARG544 and residue GLU42, residue ARG544 and TRP550 were weakened in the mutant CDC25BC473D:CDK2/CyclinA system. The results showed that when CYS473 on CDC25B was mutated into ASP473, the mutant CDC25BC473D:CDK2/CyclinA system was less stable than the wild-type CDC25BWT:CDK2/CyclinA system. Finally, active site CYS473 of CDC25B was speculated to be the key residue, which had great effects on the binding between CDC25BCYS473 and CDK2 in the CDC25BC473D:CDK2/CyclinA system. Consequently, overall analyses appeared in this study ultimately provided a useful understanding of the weak interactions between CDC25BCYS473D and CDK2/CyclinA. Communicated by Ramaswamy H. Sarma
Specialized Stores Serving WIC Customers in California Improve Food Access Without Raising Food Costs
Creators: name: McLaughlin, Patrick W.
name: McLaughlin, Patrick W.
Publisher: name: Unknown
Year: 2019
Subjects: subject: Consumer/Household Economics
subject: Food Consumption/Nutrition/Food Safety
subject: Food Security and Poverty
subject: Health Economics and Policy
subject: food
subject: nutrition
subject: Women, Infants, and Children (WIC)

description: While most stores that redeem WIC benefits are typical food retailers, States can also authorize “above-50-percent” (A50) stores, which derive more than 50 percent of their food sales from WIC transactions, to redeem WIC benefits. A50 stores tend to locate close to WIC participants. A recent study found that without A50 stores, most WIC participants reliant on these stores in the Greater Los Angeles area would need to travel further to redeem their WIC benefits.
Computational approaches to define poncirin from Magnolia champaka leaves as a novel multi-target inhibitor of SARS-CoV-2
Creators: name: Patil, Shashank M.
name: Phanindra, Bhaskar
name: Shirahatti, Prithvi S.
name: Martiz, Reshma Mary
name: Sajal, Harshit
name: Babakr, Abdullatif Taha
name: Ramu, Ramith
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Biochemistry
Medicine
Molecular Biology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Information Systems not elsewhere classified

description: Phytochemical-based drug discovery against the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has been the focus of the current scenario. In this context, we aimed to perform the phytochemical profiling of Magnolia champaka, an evergreen tree from the Magnoliaceae family, in order to perform a virtual screening of its phytoconstituents against different biological targets of SARS-CoV-2. The phytochemicals identified from the ethanol extract of M. champaka leaves using liquid chromatography-mass spectroscopy (LC-MS) technique were screened against SARS-CoV-2 spike glycoprotein (PDB ID: 6M0J), main protease/Mpro (PDB ID: 6LU7), and papain-like protease/PLpro (PDB ID: 7CMD) through computational tools. The experimentation design included molecular docking simulation, molecular dynamics simulation, and binding free energy calculations. Through molecular docking simulation, we identified poncirin as a common potential inhibitor of all the above-mentioned target proteins. In addition, molecular dynamics simulations, binding free energy calculations, and PCA analysis also supported the outcomes of the virtual screening. By the virtue of all the in silico results obtained, poncirin could be taken for in vitro and in vivo studies in near future. Communicated by Ramaswamy H. Sarma
Structural and functional characterization of RNA dependent RNA polymerase of Macrobrachium rosenbergii nodavirus (MnRdRp)
Creators: name: Kumar, Gulshan
name: Singh, A. K.
name: Agarwal, Deepak
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Biological Sciences not elsewhere classified
subject: Cancer

description: Macrobrachium rosenbergii is a highly valued farmed freshwater species and its production has been affected globally by white tail disease caused by M. rosenbergii nodavirus (MrNV). MrNV is a single stranded positive sense RNA virus encoding RNA-dependent RNA polymerase (RdRp) for genome replication. Due to its essentiality for pathogenesis, it is an important drug target. The domain prediction of the complete sequence revealed the presence of two enzymatic regions namely methyl transferase and RdRp separated by transmembrane region. The predicted three-dimensional (3D) structure of MnRdRp using AlphaFold 2 shows that the structure is composed of three major sub-domains common for other polymerases namely fingers, palm and thumb. Structural similarity search revealed its similarity with other flaviviridea members especially with BVDV RdRp (BvdvRdRp). The structure of fingers and palm sub-domains is more conserved than the thumb sub-domain. A small α-helix named ‘priming helix’ having conserve Tyr was identified at position 829–833 with a potential role in de novo initiation. Analysis of electrostatic potential revealed that nucleotide and template channels are electropositive. Metal binding residues were identified as Asp599, Asp704 and Asp705. The α and β phosphates of incoming nucleotide interact with two Mn2+, Arg455 and Arg537. For recognition of 2′–OH of incoming rNTP, Asp604, Ser661 and Asn670 were identified which can form H-bond network with 2′–OH group. Docking study revealed that Dasabuvir can potentially inhibit MnRdRp. The study concluded that the overall structure and function of MnRdRp are similar to Flaviviridae polymerases and their inhibitors can work against this enzyme. Communicated by Ramaswamy H. Sarma
New tamoxifen analogs for breast cancer therapy: synthesis, aromatase inhibition and in silico studies
Creators: name: Al-Kelabi, Hasan
name: Al-Duhaidahawi, Dunya
name: Al-Khafaji, Khattab
name: Al-Masoudi, Najim A.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Cancer

description: A new class of tamoxifen analogues, using McMurry reaction conditions, is described. The scheme involved the conversion of ketoprofen (6) into amide derivatives 7 and 8, by coupling with N1,N1-substituted propan-1,3-diamine derivatives in the presence DIC and HOB. Treatment of 7 and 8 with various ketones under McMurry reaction conditions afforded the tamoxifen analogues 9–16. All the analogues were screened in vitro for their aromatase inhibitory and antiproliferative activity against MCF-7 breast cancer cells. Compounds 10, 11 and 12 showed a potent activity against MCF-7 cell lines breast cancer with IC50 values of 0.070, 0.042 and 0.077 µM of selectivity index (SI) 3.0, 2.5 and 2.6, respectively. Further, 12 exhibited potent activity against estrogen receptor (14.7 ± 2.4 nM), while compound 10 was the most active analogues against aromatase with IC50 of (0.070 nM). Furthermore, all new compounds were docked into human placental aromatase enzyme and estrogen receptor and showed very good correlations with experimental IC50. Therefore, we can consider these designed compounds as starting scaffold to design an efficient drug against estrogen receptor and aromatase. Communicated by Ramaswamy H. Sarma
LCN2-Fungal siderophore-iron binding and uptake leads to oxidative stress and cell death in hepatocellular carcinoma cell line HepG2
Creators: name: Khan, Azmi
name: Singh, Ashutosh
name: Singh, Pratika
name: Kumar, Rakesh
name: Ojha, Krishna Kumar
name: Singh, Vijay Kumar
name: Srivastava, Amrita
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Microbiology
subject: FOS: Biological sciences
subject: Cell Biology
subject: Genetics
subject: Molecular Biology
subject: Biotechnology
subject: Immunology
subject: FOS: Clinical medicine
subject: Biological Sciences not elsewhere classified
subject: Developmental Biology
subject: Cancer
subject: Hematology
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Plant Biology

description: Microorganisms produce non-ribosomal peptides called siderophores for the purpose of iron acquisition. Mammalian immune system is well-known for producing small secretory proteins called lipocalins upon bacterial infection. These proteins sequester siderophores produced by invading bacterial pathogens rendering them unable to acquire iron from the host. However, this is not their sole function. In addition to transferrin and lactoferrin, lipocalins are also known to transport siderophore-bound iron to the host cells. While binding of bacterial siderophores with human lipocalin is well studied, binding of the fungal counterpart is still not confirmed and fully understood. Apart from pathogen-affected cells, developing cancerous cells also show varying expression level of different proteins including those involved in iron transport. The possibility of exogenous fungal siderophore-mediated iron transport via lipocalin and its receptor in mammalian cells has not yet been explored much. In present investigation we have checked differential expression of human lipocalin, LCN2 in hepatocellular carcinoma cell lines HepG2 as well as its normal counterpart WRL-68 and computationally determined the feasibility of LCN2 binding with fungal siderophore. Further in case of a stable complex being formed, whether this complex has the ability to transport iron through its specific receptor was assessed. Also, we have tried to explore possible mechanism of fungal-siderophore mediated oxidative stress leading to significant cell death in cancerous cells. This study will thus be useful towards finding a new way of treating hepatocellular carcinoma via inducing siderophore-mediated cell death in cancerous cells. Communicated by Ramaswamy H. Sarma
ISSP1999: Social Inequality III
Creators: name: Gendall, Philip
Publisher: name: The University of Auckland
Year: 2015
Subjects: subject: Sociology
subject: FOS: Sociology

description: The ninth of 20 years of International Social Survey Programme (ISSP) surveys within New Zealand, by Professor Philip Gendall, Department of Marketing, Massey University.A verbose rundown on topics covered follows.Attitudes towards social inequality. Social background and good relations as most important prerequisites for success in the society; most important criteria for social mobility (scale: personal effort, intelligence or corruption); reasons for and acceptance of social inequality; self-assessment of payment suitable for performance; estimation of actual and adequate monthly income for occupational groups; responsibility of government to reduce income differences; attitude to a progressive tax rate; assessment of the economic differences between poor and rich countries; attitude towards compensation by additional taxes in the wealthy countries (redistribution).Justification of better medical supply and better education for people with higher income; assumption of conflicts between social groups in the country; self-assessment on a top-bottom-scale and expectation of the individual level in 10 years; social mobility; criteria for the classification of payment for work (scale: responsibility, education, supervisor function, needed support for family and children or quality of job performance); feeling of a just payment; characterisation of the actual and the desired social system of the country, measured by classification on pyramid diagrams; Self-assessment of the respondent as well as classification of an unskilled factory worker and a chairman of a large corporation on a top-bottom-scale; number of books in the parental home in the respondent’s youth.Demography: Age; sex; living together with a partner; marital status; school education; denomination; occupation status; profession (ISCO code); occupation in the public sector; autonomy; working hours per week; net income of the respondent; supervisor function; occupation status, profession and supervisor function of the partner; household structure; family income; size of household; city size; region; own unemployment within the last few years and duration of this unemployment; religiousness; frequency of going to church; forms of the faith in God; Self-assessment of the social class; union membership; party preference; participation in elections; Living situation and living status; in some countries: ethnic membership of the respondent.
Investigating the binding affinity of andrographolide against human SARS-CoV-2 spike receptor-binding domain through docking and molecular dynamics simulations
Creators: name: Bhattarai, Anil
name: Priyadharshini, Annadurai
name: Emerson, Isaac Arnold
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Molecular Biology
subject: Pharmacology
subject: Chemical Sciences not elsewhere classified
subject: Immunology
subject: FOS: Clinical medicine
subject: Biological Sciences not elsewhere classified
subject: Cancer
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Virology
subject: Computational Biology

description: SARS-CoV-2 is a positive-sense single-stranded RNA virus that causes a deadly coronavirus disease (COVID-19) in humans. The infection of SARS-CoV-2 in humans involves a viral surface spike glycoprotein containing the receptor-binding domain (RBD). The interactions of SARS-CoV-2 with the host angiotensin-converting enzyme 2 (ACE2) receptor are mediated by RBD. It binds to the host ACE2 and influences viral replication and disease pathogenesis. Therefore, targeting the RBD to prevent SARS-CoV-2 infections is of utmost importance. In this study, we used docking and molecular dynamics simulations to understand the binding effect of andrographolide on the SARS-CoV-2 spike protein. During docking, a strong binding affinity was observed between the ligand and the target receptor protein. MD results demonstrated higher conformational fluctuations in the ligand-free protein compared to the bound form. Several residues in the active sites make conformational rearrangements for the S protein to interact with the ligand. While RBD experiences conformational transition to gain more stability upon binding with the ligand. This binding is strengthened via several non-covalent interactions that make the complex structure more stable with higher binding affinity. Overall findings of the study may shed some valuable insights concerning the development of potential therapeutics in the strategies for COVID-19 prevention. Ligand-binding induced conformational transition and stability of the receptor-binding domain of SARS-CoV-2 spike protein. Communicated by Ramaswamy H. Sarma
MERS virus spike protein HTL-epitopes selection and multi-epitope vaccine design using computational biology
Creators: name: Joshi, Amit
name: Akhtar, Nahid
name: Sharma, Neeta Raj
name: Kaushik, Vikas
name: Borkotoky, Subhomoi
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Microbiology
subject: FOS: Biological sciences
subject: Genetics
subject: Biotechnology
subject: Immunology
subject: FOS: Clinical medicine
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Infectious Diseases
subject: FOS: Health sciences

description: MERS-CoV, a zoonotic virus, poses a serious threat to public health globally. Thus, it is imperative to develop an effective vaccination strategy for protection against MERS-CoV. Immunoinformatics and computational biology tools provide a faster and more cost-effective strategy to design potential vaccine candidates. In this work, the spike proteins from different strains of MERS-CoV were selected to predict HTL-epitopes that show affinity for T-helper MHC-class II HTL allelic determinant (HLA-DRB1:0101). The antigenicity and conservation of these epitopes among the selected spike protein variants in different MERS-CoV strains were analyzed. The analysis identified five epitopes with high antigenicity: QSIFYRLNGVGITQQ, DTIKYYSIIPHSIRS, PEPITSLNTKYVAPQ, INGRLTTLNAFVAQQ and GDMYVYSAGHATGTT. Then, a multi-epitope vaccine candidate was designed using linkers and adjuvant molecules. Finally, the vaccine construct was subjected to molecular docking with TLR5 (Toll-like receptor-5). The proposed vaccine construct had strong binding energy of −32.3 kcal/mol when interacting with TLR5.Molecular dynamics simulation analysis showed that the complex of the vaccine construct and TLR5 is stable. Analysis using in silico immune simulation also showed that the prospective multi-epitope vaccine design had the potential to elicit a response within 70 days, with the immune system producing cytokines and immunoglobulins. Finally, codon adaptation and in silico cloning analysis showed that the candidate vaccine could be expressed in the Escherichia coli K12 strain. Here we also designed support vaccine construct MEV-2 by using B-cell and CD8+ CTL epitopes to generate the complete immunogenic effect. This study opens new avenues for the extension of research on MERS vaccine development. Communicated by Ramaswamy H. Sarma
MAKNA DARI BUSANA YANG ADA DI FILM DISNEY "Cruella de Vil" DIPERANKAN OLEH EMMA STONE 2021
Creators: name: Rizky, Visca Mulya
Publisher: name: Zenodo
Year: 2022
Subjects: Cruella de Vil
Busana
Dalmatians
Disney

description: MAKNA DARI BUSANA YANG ADA DI FILM DISNEY “Cruella de Vil” DIPERANKAN OLEH EMMA STONE 2021
Adsorption of Molnupiravir anti-COVID-19 drug over B12N12 and Al12N12 nanocarriers: a DFT study
Creators: name: Ibrahim, Mahmoud A. A.
name: Rady, Al-shimaa S. M.
name: Mohamed, Lamiaa A.
name: Shawky, Ahmed M.
name: Hasanin, Tamer H. A.
name: Sidhom, Peter A.
name: Moussa, Nayra A. M.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Space Science
Medicine
Pharmacology
Environmental Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Developmental Biology
Cancer
Hematology
Virology

description: The potentiality of B12N12 and Al12N12 nanocarriers to adsorb Molnupiravir anti-COVID-19 drug, for the first time, was herein elucidated using a series of quantum mechanical calculations. Density function theory (DFT) was systematically utilized. Interaction (Eint) and adsorption (Eads) energies showed higher negative values for Molnupiravir···Al12N12 complexes compared with Molnupiravir···B12N12 analogs. Symmetry-adapted perturbation theory (SAPT) results proclaimed that the adsorption process was predominated by electrostatic forces. Notably, the alterations in the distributions of the molecular orbitals ensured that the B12N12 and Al12N12 nanocarriers were efficient candidates for delivering the Molnupiravir drug. From the thermodynamic perspective, the adsorption process of Molnupiravir drug over B12N12 and Al12N12 nanocarriers had spontaneous and exothermic nature. The ESP, QTAIM, NCI, and DOS observations exposed the tendency of BN and Al12N12 to adsorb the Molnupiravir drug. Overall, these findings proposed that the B12N12 and Al12N12 nanocarriers are efficient aspirants for the development of the Molnupiravir anti-COVID-19 drug delivery process. Communicated by Ramaswamy H. Sarma
Discovery of novel VEGFR2-TK inhibitors by phthalimide pharmacophore based virtual screening, molecular docking, MD simulation and DFT
Creators: name: Matore, Balaji Wamanrao
name: Roy, Partha Pratim
name: Singh, Jagadish
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Space Science
subject: Medicine
subject: Pharmacology
subject: Chemical Sciences not elsewhere classified
subject: Sociology
subject: FOS: Sociology
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Cancer

description: Currently, numerous potent chemotherapeutic agents are available in the market but most of them show poor pharmacokinetics, lethal effects and drug resistance during their enduring use. The increased cancer cases, deaths and need of better treatment stimulates us to give newer lifesaving anticancer drugs. The phthalimide derivatives are structurally diverse and exert potential anticancer activity. In this regard, the 3D QSAR Pharmacophore model was developed and validated using fifty-eight phthalimide derivatives. The validation parameters corroborated the reliability and statistical robustness of CEASER Hypo 1. Three databases—NCI Open, Drug Bank, and Asinex were submitted to ADMET and drug-like filtering; 117893 drug-like compounds were mapped on CEASER Hypo 1; and 362 hits with IC50 <1 µM were discovered. These hits were docked on VEGFR2-TK, and in the form of results fifteen hits exhibited greater affinity than sorafenib. The top lead ASN 03206926 was subjected for MD simulation (100 ns) and RMSD, Rg, RMSF, number of hydrogen bonds, and SASA verified that the complex was stable, rigid and highly compact. Results demonstrated GLU885, PHE918, CYS919, LYS920, HIS1026, CYS1045, ASP1046 are the essential residues for favourable interactions. The binding free energy calculations support the affinity and stability revealed by docking and MD simulation. The DFT calculations, negative binding energy and lower HOMO-LUMO band gap revealed that the process is spontaneous and ASN 03206926 is very reactive. Following extensive analysis we suggest that the ASN 03206926 might be employed as a new VEGFR2-TK inhibitor for the treatment of breast and VEGFR2-TK associated cancers. Communicated by Ramaswamy H. Sarma
Structural and molecular insights into tacrine-benzofuran hybrid induced inhibition of amyloid-β peptide aggregation and BACE1 activity
Creators: name: Kaur, Rajdeep
name: Narang, Simranjeet Singh
name: Singh, Pritpal
name: Goyal, Bhupesh
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Biochemistry
Neuroscience
Pharmacology
Biotechnology
Chemical Sciences not elsewhere classified
Science Policy
Biological Sciences not elsewhere classified
Information Systems not elsewhere classified

description: Amyloid-β (Aβ) aggregation and β-amyloid precursor protein cleaving enzyme 1 (BACE1) are the potential therapeutic drug targets for Alzheimer’s disease (AD). A recent study highlighted that tacrine-benzofuran hybrid C1 displayed anti-aggregation activity against Aβ42 peptide and inhibit BACE1 activity. However, the inhibition mechanism of C1 against Aβ42 aggregation and BACE1 activity remains unclear. Thus, molecular dynamics (MD) simulations of Aβ42 monomer and BACE1 with and without C1 were performed to inspect the inhibitory mechanism of C1 against Aβ42 aggregation and BACE1 activity. In addition, a ligand-based virtual screening followed by MD simulations was employed to explore potent new small-molecule dual inhibitors of Aβ42 aggregation and BACE1 activity. MD simulations highlighted that C1 promotes the non aggregating helical conformation in Aβ42 and destabilizes D23–K28 salt bridge that plays a vital role in the self-aggregation of Aβ42. C1 displays a favourable binding free energy (–50.7 ± 7.3 kcal/mol) with Aβ42 monomer and preferentially binds to the central hydrophobic core (CHC) residues. MD simulations highlighted that C1 strongly interacted with the BACE1 active site (Asp32 and Asp228) and active pockets. The scrutiny of interatomic distances among key residues of BACE1 highlighted the close flap (non-active) position in BACE1 on the incorporation of C1. The MD simulations explain the observed high inhibitory activity of C1 against Aβ aggregation and BACE1 in the in vitro studies. The ligand-based virtual screening followed by MD simulations identified CHEMBL2019027 (C2) as a promising dual inhibitor of Aβ42 aggregation and BACE1 activity. Communicated by Ramaswamy H. Sarma
DMP: NFL Stadium Attendance Prediction with Random Forest Regression (NFL-Attendance-RF)
Creators: name: Paskovski, Emil
Publisher: name: Zenodo
Year: 2025
Subjects: Machine Learning
NFL
Random Forest
Hyperparameter Tuning
Prediction

description: Data Management Plan — (28 Apr 2025) for the NFL-Attendance-RF projectSubmitted for Part 2 “Data Management” — Data Stewardship UE 2025S, TU Wien

📂 Input & derived data – Kaggle source tables and the four curated splits (train, validation, test, merged baseline) are published in DBRepo (DOIs P1–P4).

🤖 Model & results – The final Random-Forest regressor plus five evaluation/diagnostic artefacts live in TUWRD(DOIs O1–O6).

🧩 Rich metadata – A FAIR4ML record is embedded in the model landing page, and an external CodeMeta file connects author, dependencies and every PID.

🔒 Preservation & security – Redundant storage (GitHub → Zenodo, DBRepo, TUWRD) and TU Wien’s ten-year retention guarantee long-term accessibility.

💻 Full code — notebook, helper scripts, requirements.txt, README, licence and ... — is on GitHub:https://github.com/emilp-tuwien/nfl-attendance-prediction (DOI: https://doi.org/10.5281/zenodo.15292895; clone the repo to rerun the entire pipeline).
Molecular insights into the interaction of eighteen different variants of SARS-CoV-2 spike proteins with sixteen therapeutically important phytocompounds: in silico approach
Creators: name: Batra, Bhavika
name: Srinivasan, Suchetha
name: Gopalakrishnan, Santhana Gopalakrishnan
name: Patel, Chirag N.
name: Kumar, Vikas
name: Sourirajan, Anuradha
name: Dev, Kamal
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Biochemistry
Medicine
Molecular Biology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Virology

description: SARS-CoV-2 has mutated many times among different populations. We analyzed wild-type spike protein and 18 different variants of SARS-CoV-2 spike protein known until the beginning of 2022 (alpha, beta, B.1.429, B.1.616, B.1.620, B.1.617.3, C.1.2, delta, epsilon, eta, gamma, iota, kappa, lambda, mu, omicron, theta, and zeta) for their interaction with 16 phytocompounds and remdesivir, resulting into 425 combinations. The largest number of mutations has been reported in the omicron followed by delta variant. However, the virulence of the delta variant has been reported higher as compared to omicron. Mutations at a few locations (D215G, K417N, E484K, N501Y, D614G, and P681H) were common in most of the variants. 3 D structures of all the 18 spike proteins were created using SWISS-MODEL to test the binding affinities with caffeine theophylline, emodin, vitexin, berberine, curcumin, piperine, quercetin, artemisinin, carvacrol, capsaicin, tetrahydrocannabinol, cannabidiol, α- pinene, β- pinene and gingerol. Phytocompounds and mutant variants were prepared using AutoDock 4.2.6 software. Binding affinities of the selected phytocompounds with the different mutant spike proteins were achieved using AutoDock Vina. Out of all combinations investigated, the best binding affinities were observed with 3 variants of SAR-CoV-2 with 5 phytocompounds along with remdesivir. The range of best binding energies varied from −9.1 to −8.0 kcal/mol. Further, MD simulation was done for selected 9 phytocompound-spike mutant complexes for analyzing the stability of interactions for 100 ns. ADMET studies via ProTox-II and SwissADME displayed that phytocompounds are safe and less toxic in comparison to remdesivir. Communicated by Ramaswamy H. Sarma
Performance of Integrated Vertical Raft-type WEC and Floating Breakwater
Creators: name: Tay, Zhi Yung
name: Lee, Luke
Publisher: name: Singapore Institute of Technology
Year: 2022
Subjects: Ocean engineering

description: Renewable energy such as wave energy has gained popularity as a means of reducing greenhouse gases. However, the high cost and lack of available sea space in some countries have hindered the deployment of wave energy converters (WEC) as alternative means of sustainable energy production. By combining WECs with infrastructures such as floating breakwaters or piers, the idea of electricity generated from WECs will be more appealing. This paper considers the integration of vertical raft-type WEC (commonly known as the vertical flap WEC) with floating breakwater as means to generate electricity and attenuate wave force in the tropical sea. An array of 25 WECs attached to a floating breakwater is considered where their performance and effect on the wave climate are presented. The effects of varying dimensions of the WEC and mooring system of the floating breakwater have on the energy generation are investigated. The integrated WECs and floating breakwater is subjected to both the regular and irregular waves in the tropical sea to assess the performance of the system. The result shows that the integrated vertical flap-floating breakwater system can generate a substantial amount of wave energy and at the same time attenuate the wave force effectively for the tropical sea when optimal dimensions of the WECs are used.
In silico approaches to develop new phenyl-pyrimidines as glycogen synthase kinase 3 (GSK-3) inhibitors with halogen-bonding capabilities: 3D-QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies
Creators: name: Cabezas, David
name: Mellado, Guido
name: Espinoza, Nicolás
name: Gárate, José Antonio
name: Morales, César
name: Castro-Alvarez, Alejandro
name: Matos, Maria J.
name: Mellado, Marco
name: Mella, Jaime
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biochemistry
Medicine
Pharmacology
Biotechnology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Developmental Biology
Virology

description: Glycogen synthase kinase 3 (GSK-3) is involved in different diseases, such as manic-depressive illness, Alzheimer’s disease and cancer. Studies have shown that insulin inhibits GSK-3 to keep glycogen synthase active. Inhibiting GSK-3 may have an indirect pro-insulin effect by favouring glycogen synthesis. Therefore, the development of GSK-3 inhibitors can be a useful alternative for the treatment of type II diabetes. Aminopyrimidine derivatives already proved to be interesting GSK-3 inhibitors. In the current study, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) have been performed on a series of 122 aminopyrimidine derivatives in order to generate a robust model for the rational design of new compounds with promising antidiabetic activity. The q2 values obtained for the best CoMFA and CoMSIA models have been 0.563 and 0.598, respectively. In addition, the r2 values have been 0.823 and 0.925 for CoMFA and CoMSIA, respectively. The models were statistically validated, and from the contour maps analysis, a proposal of 10 new compounds has been generated, with predicted pIC50 higher than 9. The final contribution of our work is that: (a) we provide an extensive structure–activity relationship for GSK-3 inhibitory pyrimidines; and (b) these models may speed up the discovery of GSK-3 inhibitors based on the aminopyrimidine scaffold. Finally, we carried out docking and molecular dynamics studies of the two best candidates, which were shown to establish halogen-bond interactions with the enzyme. Communicated by Ramaswamy H. Sarma
Experimental and modelling study of industrial phenolic wastewater treatment by packed bed adsorption on coal-based and bagasse-based fly ash
Creators: name: Jain, Deepak M.
name: Singh, Vasdev
Publisher: name: Taylor & Francis
Year: 2020
Subjects: subject: Space Science
subject: Physiology
subject: FOS: Biological sciences
subject: Biotechnology
subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Ecology
subject: 69999 Biological Sciences not elsewhere classified
subject: Plant Biology

description: Every year nearly 100 million tons of fly ash is being generated in India and its disposing consumes large land volumes. Fly ash can be used as a good adsorbent to clean flue gases as well as wastewater treatment for effluents containing phenolic compounds. In the present work, fly ash from different sources (coal and bagasse based) was evaluated for wastewater treatment. The work involves (i) batch kinetic studies for adsorption of phenols viz. phenol, catechol, resorcinol, hydroquinone, 2-aminophenol and 3-aminophenol, on fly ash; (ii) the effect of initial solute concentration, initial mass of adsorbent, temperature, contact time and pH on removal of phenols from solution; (iii) determination of adsorption isotherm parameters for three isotherm models namely Freundlich, Langmuir and Fritz–Schlunder; and (iv) mathematical model for packed bed adsorption process using fly ash as an adsorbent for industrial-scale capacity (∼10,000 L/day). The results show that bagasse-based fly ash has much more adsorption capacity (∼80% phenol removal) as compared to coal-based fly ash.
Studies in synthesis and modification of PES membrane and its application for removal of reactive black 5 dye
Creators: name: Patil, Hrushikesh
name: Shanmugam, Vignesh
name: Marathe, Kumudini
Publisher: name: Taylor & Francis
Year: 2020
Subjects: subject: Biophysics
subject: Biochemistry
subject: Space Science
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Microbiology
subject: FOS: Biological sciences
subject: Cell Biology
subject: Physiology
subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences

description: In this study, polyethersulfone (PES)/iron oxide (Fe2O3) mixed matrix membranes have been prepared using the phase inversion technique. Initially, iron oxide nanoparticles were synthesised with an average size <80 nm and its characteristics were studied. Various PES/ Fe2O3 membranes were fabricated keeping PES composition (16) wt% constant and Fe2O3 loading (0–1.5) wt%. Surface morphology, cross-section morphology, composition characteristics, contact angle along with water flux, solute rejection and molecular weight cut-off (MWCO) of the membranes were studied. Numerous analytical instruments like Zeta particle size analyzer, X-ray diffraction (XRD), SEM, XPS, and goniometer were used in the study. Experimental results showed that the overall characteristics of the membrane were highly enhanced when the membrane prepared with 16 wt% PES, 5 wt% polyethylene glycol (PEG) doped with 1 wt% Fe2O3. Compared to the neat PES membranes, 1 wt% Fe2O3 blend membranes showed higher water flux of 80.94*10−7 m3/m2.s at trans membrane pressure of 200 kPa. Moreover, the membrane was subject to synthetic wastewater containing reactive black 5, which resulted in high permeate flux of 56.1*10−7 m3/m2.s with 98% rejection at pH 3.
Density functional modeling, and molecular docking with SARS-CoV-2 spike protein (Wuhan) and omicron S protein (variant) studies of new heterocyclic compounds including a pyrazoline nucleus
Creators: name: Akman, Soner
name: Akkoc, Senem
name: Zeyrek, Celal Tugrul
name: Muhammed, Muhammed Tilahun
name: Ilhan, Ilhan Ozer
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Biochemistry
Physical Sciences not elsewhere classified
Molecular Biology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Cancer

description: Nowadays, different vaccines and antiviral drugs have been developed and their effectiveness has been proven against SARS-CoV-2. Pyrazoline derivatives are biologically active molecules and exhibit broad-spectrum biological activity properties. In this scope, four new molecules (4a–d) including a pyrazoline core were synthesized in order to predict their antiviral properties theoretically. Compounds 4a–d were purified by the crystallization method. The structures of 4a–d were completely characterized by NMR, IR, and elemental analysis. The molecular structures of the compounds in the ground state have been optimized using density functional theory with the B3LYP/6-31++G(d,p) level. The quantum chemical parameters were predicted by density functional theory calculations. Moreover, the molecular docking studies of 4a–d with SARS-CoV-2 Spike protein (Wuhan) and omicron S protein (variant) were presented to investigate and predict potential interactions. The binding sites, binding types and energies, bond distances of the non-covalent interactions and calculated inhibition constants (calc. Ki) as a consequence of molecular docking for 4a–d were presented in this study. Furthermore, the stability of the protein-4a complex obtained from the docking was investigated through molecular dynamics simulation. Communicated by Ramaswamy H. Sarma