cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Conformational selection or induced fit? New insights from old principles
Creators: name: Michel, Denis
Publisher: name: arXiv
Year: 2016
Subjects: subject: Molecular Networks (q-bio.MN)
subject: FOS: Biological sciences

description: A long standing debate in biochemistry is to determine whether the conformational changes observed during biomolecular interactions proceed through conformational selection (of preexisting isoforms) or induced fit (ligand-induced 3D reshaping). The latter mechanism had been invoked in certain circumstances, for example to explain the non-Michaelian activity of monomeric enzymes like glucokinase. But the relative importance of induced fit has been recently depreciated in favor of conformational selection, assumed to be always sufficient, predominant in general and in particular for glucokinase. The relative contributions of conformational selection and induced fit are reconsidered here in and out of equilibrium, in the light of earlier concepts such as the cyclic equilibrium rule and the turning wheel of Wyman, using single molecule state probability, one way fluxes and net fluxes. The conditions for a switch from conformational selection to induced fit at a given ligand concentration are explicitly determined. Out of equilibrium, the inspection of the enzyme states circuit shows that conformational selection alone would give a Michaelian reaction rate but not the established nonlinear behaviour of glucokinase. Moreover, when induced fit and conformational selection coexist and allow kinetic cooperativity, the net flux emerging in the linkage cycle necessarily corresponds to the induced fit path.
description: 10 pages, 4 figures
Firm Performance and Corporate Sustainability Performance Management: The Mediating Effect of Investors' Reliability towards Companies listed on the Market for Alternative Investment (MAI)
Creators: name: Thanet Oonprechavanich
Publisher: name: Faculty of Management Science Nakhon Pathom Rajabhat University.
Year: 2023
Subjects: Firm performance
sustainability performance management
investors' reliability
Market for Alternative Investment (MAI)

description: Journal of Management Science Nakhon Pathom Rajabhat University, 10, 1, 135-149
Drug repurposing combined with MM/PBSA based validation strategies towards MEK inhibitors screening
Creators: name: Thirunavukkarasu, Muthu Kumar
name: Karuppasamy, Ramanathan
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: Genetics
subject: FOS: Biological sciences
subject: Pharmacology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: 80699 Information Systems not elsewhere classified
subject: FOS: Computer and information sciences
subject: Cancer

description: Emergence of oncogenic mutations in the MAPK pathway gaining more impact in the recent years. Importantly, MEK is a core element of this pathway as it is easy to inhibit and is a gatekeeper of multiple malignancies. Therefore, we performed in-silico strategy to screen repurposed candidate for MEK protein using a library of 11,808 compounds from different clusters in the DrugBank database. Glide docking, Prime-MM/GBSA and QikProp analysis were implemented to retrieve the hits with high precision. The stability of the binding mode and binding affinity of the resultant hit were explored using molecular dynamic simulations and MM/PBSA approach. The results highlight that Nebivolol (DB04861) not only achieved a stable conformation in the MEK binding pocket but also displayed highest binding affinity than the other molecules investigated in our study. Taken together, we hypothesized that Nebivolol is an excellent candidate for the inhibition of MEK in NSCLC patients in future. Communicated by Ramaswamy H. Sarma
Sufficient minimal model for DNA denaturation: Integration of harmonic scalar elasticity and bond energies
Creators: name: Singh, Amit Raj
name: Granek, Rony
Publisher: name: arXiv
Year: 2016
Subjects: subject: Soft Condensed Matter (cond-mat.soft)
subject: Statistical Mechanics (cond-mat.stat-mech)
subject: Biomolecules (q-bio.BM)
subject: FOS: Physical sciences
subject: FOS: Biological sciences

description: We study DNA denaturation by integrating elasticity -- as described by the Gaussian network model -- with bond binding energies, distinguishing between different base-pair and stacking energies. We use exact calculation, within the model, of the Helmholtz free-energy of any partial denaturation state, which implies that the entropy of all formed bubbles ("loops") is accounted for. Considering base-pair bond removal single events, the bond designated for opening is chosen by minimizing the free-energy difference for the process, over all remaining base-pair bonds. Despite of its great simplicity, for several known DNA sequences our results are in accord with available theoretical and experimental studies. Moreover, we report free-energy profiles along the denaturation pathway, which allow to detect stable or meta-stable partial denaturation states, composed of "bubbles", as local free-energy minima separated by barriers. Our approach allows to study very long DNA strands with commonly available computational power, as we demonstrate for a few random sequences in the range 200-800 base-pairs. For the latter we also elucidate the self-averaging property of the system. Implications for the well known breathing dynamics of DNA are elucidated.
Abbildende Ellipsometrie mit Lichtwegumkehrung für die optische Charakterisierung von gekrümmten Oberflächen
Creators: name: Negara, Christian Emanuel
Publisher: name: Karlsruher Institut für Technologie (KIT)
Year: 2023
Subjects: Ellipsometrie
Oberflächenprüfung
gekrümmte Oberflächen
Messtechnik
Polarisation
Retroreflexion
Bildverarbeitung
Automatische Sichtprüfung

description: Die Ellipsometrie ist ein Messverfahren zur Oberflächencharakterisierung und Dünnschichtmessung von ebenen Oberflächen unter Verwendung von polarisiertem Licht. Ein neues Messprinzip basierend auf Lichtwegumkehrung und Retroreflexion ermöglicht jedoch die Erfassung von beliebigen Freiformflächen. Dieses neue Messprinzip und damit verbundene Fragestellungen zur Messabbildung, Auswertealgorithmik und Mehrdeutigkeiten sowie Freiheitsgrade der Lösungsmenge werden in dieser Arbeit untersucht.
Complete leading-order standard model corrections to quantum leptogenesis
Creators: name: Depta, Frederik
name: Halsch, Andreas
name: Hütig, Janine
name: Mendizabal, Sebastian
name: Philipsen, Owe
Publisher: name: Deutsches Elektronen-Synchrotron, DESY, Hamburg
Year: 2020
Subjects: leptogenesis: thermal
neutrino: Majorana
higher-order: 0
lepton number: density
baryon: asymmetry
coupling: gauge
resummation
Kadanoff-Baym equation
field theory
Boltzmann equation
Higgs particle
kinematics
lepton

description: Thermal leptogenesis, in the framework of the standard model with three additional heavy Majorana neutrinos, provides an attractive scenario to explain the observed baryon asymmetry in the universe. It is based on the out-of-equilibrium decay of Majorana neutrinos in a thermal bath of standard model particles, which in a fully quantum field theoretical formalism is obtained by solving Kadanoff-Baym equations. So far, the leading two-loop contributions from leptons and Higgs particles are included, but not yet gauge corrections. These enter at three-loop level but, in certain kinematical regimes, require a resummation to infinite loop order for a result to leading order in the gauge coupling. In this work, we apply such a resummation to the calculation of the lepton number density. The full result for the simplest 'vanilla leptogenesis' scenario is by $\mathcal{O}(1)$ increased compared to that of quantum Boltzmann equations, and for the first time permits an estimate of all theoretical uncertainties. This step completes the quantum theory of leptogenesis and forms the basis for quantitative evaluations, as well as extensions to other scenarios.
Exhausting Advocacy: An Exploration of Semiotic Negotiations and Gender in the Chronic Pain Experience
Creators: name: Gatling, Kristyn
Publisher: name: University of Chicago
Year: 2022
Subjects: subject: Chronic pain
subject: Meditation
subject: Gender
subject: Semiotics

description: Pain has been theorized as the “ultimate” isolating experience that cannot be adequately or easily communicated through language. However, individuals with chronic pain do talk about their experiences of pain. They have had to learn how and when to communicate their pain which requires skillful labor and difficult decisions. The descriptions and words they implement as signs, along with the signs of their bodies, become grounds of negotiations as they navigate others’ perceptions of their illness as well as their own. These semiotic negotiations can become treacherous, particularly in biomedical care settings where semiotic frameworks are troubled by gendered orientations to care. Additionally, the signs of the bodies are privileged, especially those that can be quantified and visualized through technology, over the lived experience of the individual. However, through semiotic labor and language labor, individuals work to become their own advocates and experts who mediate and navigate this fraught terrain. Nevertheless, the resulting dissonance between felt experience of pain and the way it has been captured and negotiated through semiosis can result in a desire to reconnect and listen to one’s own pain. This desire becomes apparent in how individuals discuss their meditative practices as allowing them to “listen to their pain” and re-enter their body, which ultimately allows them to come to know their pain in another way.
Rapid and catalyst-free CVD growth of graphene on hBN
Creators: name: Mishra, Neeraj
name: Miseikis, Vaidotas
name: Convertino, Domenica
name: Gemmi, Mauro
name: Piazza, Vincenzo
name: Coletti, Camilla
Publisher: name: arXiv
Year: 2016
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: Recently, hexagonal boron nitride (h-BN) has been shown to act as an ideal substrate to graphene by greatly improving the material transport properties thanks to its atomically flat surface, low interlayer electronic coupling and almost perfect reticular matching. Chemical vapour deposition (CVD) is presently considered the most scalable approach to grow graphene directly on h-BN. However, for the catalyst-free approach, poor control over the shape and crystallinity of the graphene grains and low growth rates are typically reported. In this work we investigate the crystallinity of differently shaped grains and identify a path towards a real van der Waals epitaxy of graphene on h-BN by adopting a catalyst-free CVD process. We demonstrate the polycrystalline nature of circular-shaped pads and attribute the stemming of different oriented grains to airborne contamination of the h-BN flakes. We show that single-crystal grains with six-fold symmetry can be obtained by adopting high hydrogen partial pressures during growth. Notably, growth rates as high as 100 nm/min are obtained by optimizing growth temperature and pressure. The possibility of synthesizing single-crystal graphene on h-BN with appreciable growth rates by adopting a simple CVD approach is a step towards an increased accessibility of this promising van der Waals heterostructure.
description: 13 pages, 4 figures
Evidence for Stable Square Ice from Quantum Monte Carlo
Creators: name: Chen, Ji
name: Zen, Andrea
name: Brandenburg, Jan Gerit
name: Alfè, Dario
name: Michaelides, Angelos
Publisher: name: arXiv
Year: 2016
Subjects: subject: Chemical Physics (physics.chem-ph)
subject: Materials Science (cond-mat.mtrl-sci)
subject: Computational Physics (physics.comp-ph)
subject: FOS: Physical sciences

description: Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) `square ice' phase. However, the interpretation of the experiments has been questioned and the stability of square ice has become a matter of debate. Partially this is because the simulation approaches employed so far (force fields and density functional theory) struggle to accurately describe the very small energy differences between the relevant phases. Here we report a study of 2D ice using an accurate wave-function based electronic structure approach, namely Diffusion Monte Carlo (DMC). We find that at relatively high pressure square ice is indeed the lowest enthalpy phase examined, supporting the initial experimental claim. Moreover, at lower pressures a `pentagonal ice' phase (not yet observed experimentally) has the lowest enthalpy, and at ambient pressure the `pentagonal ice' phase is degenerate with a `hexagonal ice' phase. Our DMC results also allow us to evaluate the accuracy of various density functional theory exchange correlation functionals and force field models, and in doing so we extend the understanding of how such methodologies perform to challenging 2D structures presenting dangling hydrogen bonds.
Pati-Salam Axion
Creators: name: Di Luzio, Luca
Publisher: name: Deutsches Elektronen-Synchrotron, DESY, Hamburg
Year: 2020
Subjects: symmetry breaking: left-right
symmetry breaking: scale
axion: dark matter
axion: mass
scale: Planck
renormalization group
Peccei-Quinn

description: I discuss the implementation of the Peccei-Quinn mechanism in a minimal realization of the Pati-Salam partial unification scheme. The axion mass is shown to be related to the Pati-Salam breaking scale and it is predicted via a two-loop renormalization group analysis to be in the window $m_a \in [10^{-11}, \, 3 \times 10^{-7}]$ eV, as a function of a sliding Left-Right symmetry breaking scale. This parameter space will be fully covered by the late phases of the axion Dark Matter experiments ABRACADABRA and CASPEr-Electric. A Left-Right symmetry breaking scenario as low as 20 TeV is obtained for a Pati-Salam breaking of the order of the reduced Planck mass.
Myxobacterial depsipeptide chondramides interrupt SARS-CoV-2 entry by targeting its broad, cell tropic spike protein
Creators: name: Fernandez, Rey Arturo
name: Quimque, Mark Tristan
name: Notarte, Kin Israel
name: Manzano, Joe Anthony
name: Pilapil, Delfin Yñigo
name: Von Novi De Leon
name: San Jose, John Jeric
name: Villalobos, Omar
name: Muralidharan, Nisha Harur
name: Gromiha, M. Michael
name: Brogi, Simone
name: Macabeo, Allan Patrick G.
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Immunology
subject: FOS: Clinical medicine
subject: 69999 Biological Sciences not elsewhere classified
subject: Cancer
subject: 110309 Infectious Diseases
subject: FOS: Health sciences
subject: 60506 Virology

description: The severity of the COVID-19 pandemic has necessitated the search for drugs against SARS-CoV-2. In this study, we explored via in silico approaches myxobacterial secondary metabolites against various receptor-binding regions of SARS-CoV-2 spike which are responsible in recognition and attachment to host cell receptors mechanisms, namely ACE2, GRP78, and NRP1. In general, cyclic depsipeptide chondramides conferred high affinities toward the spike RBD, showing strong binding to the known viral hot spots Arg403, Gln493 and Gln498 and better selectivity compared to most host cell receptors studied. Among them, chondramide C3 (1) exhibited a binding energy which remained relatively constant when docked against most of the spike variants. Chondramide C (2) on the other hand exhibited strong affinity against spike variants identified in the United Kingdom (N501Y), South Africa (N501Y, E484K, K417N) and Brazil (N501Y, E484K, K417T). Chondramide C6 (9) showed highest BE towards GRP78 RBD. Molecular dynamics simulations were also performed for chondramides 1 and 2 against SARS-CoV-2 spike RBD of the Wuhan wild-type and the South African variant, respectively, where resulting complexes demonstrated dynamic stability within a 120-ns simulation time. Protein-protein binding experiments using HADDOCK illustrated weaker binding affinity for complexed chondramide ligands in the RBD against the studied host cell receptors. The chondramide derivatives in general possessed favorable pharmacokinetic properties, highlighting their potential as prototypic anti-COVID-19 drugs limiting viral attachment and possibly minimizing viral infection. Communicated by Ramaswamy H. Sarma
Analysis the Relationship Between Government's Revenue, Expenditure and Gross Domestic Product: Evidence of Lao PDR
Creators: name: Somsanith PHANTHASITH
Publisher: name: Faculty of Management Science Nakhon Pathom Rajabhat University.
Year: 2023
Subjects: Revenue
Expenditure
Gross Domestic Product
Error Correction Model

description: Journal of Management Science Nakhon Pathom Rajabhat University, 10, 1, 171-182
Effect of aspect ratio on natural convection in horizontal rectangular enclosures
Creators: name: Kennedy, John Francis.
Publisher: name: Monash University
Year: 2022

description: This thesis was scanned from the print manuscript for digital preservation and is copyright the author.
 Researchers can access this thesis by asking their local university, institution or public library to
 make a request on their behalf. Monash staff and postgraduate students can use the link in the References field.
Approximate eigenvalue distribution of a cylindrically isotropic noise sample covariance matrix
Creators: name: Tuladhar, Saurav R.
name: Buck, John R.
Publisher: name: arXiv
Year: 2016
Subjects: subject: Systems and Control (eess.SY)
subject: Signal Processing (eess.SP)
subject: FOS: Electrical engineering, electronic engineering, information engineering

description: The statistical behavior of the eigenvalues of the sample covariance matrix (SCM) plays a key role in determining the performance of adaptive beamformers (ABF) in presence of noise. This paper presents a method to compute the approximate eigenvalue density function (EDF) for the SCM of a \cin{} field when only a finite number of shapshots are available. The EDF of the ensemble covariance matrix (ECM) is modeled as an atomic density with many fewer atoms than the SCM size. The model results in substantial computational savings over more direct methods of computing the EDF. The approximate EDF obtained from this method agrees closely with histograms of eigenvalues obtained from simulation.
description: Accepted to IEEE Statistical Signal Processing Workshop 2012
Supplementary tables, figures, and movie for Renzi et al. 2025 from An abundant mutualist can protect corals from multiple stressors
Creators: name: Renzi, Julianna Jolly
name: Morton, Joseph P
name: Bergman, Jessica L
name: Rowell, Devin
name: Iversen Jr., Edwin S
name: Gaskins, Leo C
name: Hoehne-Diana, Juliana
name: Silliman, Brian R
Publisher: name: The Royal Society
Year: 2025
Subjects: classificationCode: 310399
subject: Ecology not elsewhere classified

description: Supporting information for Renzi et al. 2025.
Strategy for Change Agent Driving towards Strong Community Building under the Context of Urban Community in Metropolitan Area
Creators: name: Nattapakorn Raweethanathorn
Publisher: name: Faculty of Management Science Nakhon Pathom Rajabhat University.
Year: 2023
Subjects: Strategy
Change Agent
Urban Community

description: Journal of Management Science Nakhon Pathom Rajabhat University, 10, 1, 198-213
From topological field theory to deformation quantization and reduction
Creators: name: Cattaneo, Alberto S.
Publisher: name: arXiv
Year: 2016
Subjects: subject: Mathematical Physics (math-ph)
subject: High Energy Physics - Theory (hep-th)
subject: Quantum Algebra (math.QA)
subject: Symplectic Geometry (math.SG)
subject: FOS: Physical sciences
subject: FOS: Mathematics
subject: Primary 81T45, Secondary 51P05, 53D55, 58A50, 81T70

description: This note describes the functional-integral quantization of two-dimensional topological field theories together with applications to problems in deformation quantization of Poisson manifolds and reduction of certain submanifolds. A brief introduction to smooth graded manifolds and to the Batalin-Vilkovisky formalism is included.
description: 26 pages. This is my contribution to ICM 2006 which I never uploaded on the arXiv
Structural, spectroscopic, in silico, in vitro and DNA binding evaluations of tyrosyl-lysyl-threonine
Creators: name: Bicak, Bilge
name: Gunduz, Serda Kecel
name: Kilinc, Yasemin Budama
name: Imhof, Petra
name: Gok, Bahar
name: Akman, Gizem
name: Ozel, Ayşen E.
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Cell Biology
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: Cancer
subject: Computational Biology

description: The main objective of the present study is to investigate the molecular structure and DNA binding interaction of the tyrosyl-lysyl-threonine (YKT) tripeptide, which has anticancer, antioxidant and analgesic properties, using various in silico (MD, QM, molecular docking), spectroscopic (UV, FT-IR, FTIR-ATR, Raman, gel electrophoresis) and in vitro (MCF-7 and HeLa cancer cell lines and BEAS-2B cell line) methods. The optimized geometry, vibrational wavenumbers, molecular electrostatic potential (MEP), natural bond orbital (NBO) and HOMO-LUMO (highest occupied molecular orbital- lowest unoccupied molecular orbital) calculations were carried out with Density Functional Theory (DFT) using B3LYP/6-311++G(d,p) basis set to indicate conformational, vibrational and intramolecular charge transfer characteristics. The assignment of all fundamental theoretical vibration wavenumbers was performed using potential energy distribution analysis (PED). DNA is a significant pharmacological target of drugs in several diseases such as cancer. For this reason, molecular docking calculation was used to elucidate the binding and interaction between YKT tripeptide and DNA at the atomic level. Also, the dynamic behaviors of YKT and DNA was examined using MD simulations. Besides, the interaction of YKT with DNA was experimentally examined by UV titration method and agarose gel electrophoresis method. Experimental results showed that YKT was intercalatively and electrostatically bound to CT-DNA (Calf thymus DNA) and cleavage pBR322 DNA in the presence of H2O2. The pharmacokinetic profile of YKT was also obtained. Cytotoxic effect of YKT was evaluated on MCF-7, HeLa and BEAS-2B cell lines. Hence, these studies about YKT tripeptide may pave the way for the development of various cancer drugs. Communicated by Ramaswamy H. Sarma
The Acceptance of Organizational Restructuring of Employeesfrom The Provincial Electricity Authority, Phetchaburi Province
Creators: name: Puttichai Samarnmit
Publisher: name: Faculty of Management Science Nakhon Pathom Rajabhat University.
Year: 2023
Subjects: Organizational restructuring
Acceptance
Perception

description: Journal of Management Science Nakhon Pathom Rajabhat University, 10, 1, 214-224
A detailed understanding of the COL10A1 and SOX9 genes interaction based on potentially damaging mutations in gastric cancer using computational techniques
Creators: name: Aktas, Sedef Hande
name: Taskin-Tok, Tugba
name: Al-Khafaji, Khattab
name: Akın-Balı, Dilara Fatma
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Microbiology
subject: FOS: Biological sciences
subject: Genetics
subject: Molecular Biology
subject: Pharmacology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 69999 Biological Sciences not elsewhere classified

description: Gastric cancer (GC) has limited effective treatment options and is followed up with biomarkers that have insufficient sensitivity and specificity. Recent studies on Collagen Type X Alpha 1 Chain (COL10A1) show that the COL10A1 gene may be a diagnostic and/or prognostic biomarker for different cancer types. Moreover, its relationship with the Sex determining Region Y (SRY)-related High-Mobility Group (HMG) box (SOX9) gene which is also a transcription factor, was discovered recently, and co-expression of these two genes are associated with the development of GC. However, to the best of our knowledge, there is no study in the literature on how potential damaging mutations in the SOX9 and COL10A1 genes can affect their interactions. The aim of this study is to investigate the interactions of wild-type and potentially damaging mutated structures of COL10A1 and SOX9 genes. Thus, outputs for drug development and therapeutic strategies for GC can be obtained. For this purpose, structure validation and energy minimization analyses as well as docking and binding affinity calculations were performed. As a result, it was found that all investigated mutations (P563S, I588L, T624A, H165R and N110T) increased the binding affinity between the COL10A1-SOX9 complex, especially the N110T and H165R mutants in SOX9. As a conclusion, the N110T and H165R mutants in SOX9 may contribute to tumor progression. Therefore, it is important to consider these mutations for future therapeutic strategies. Communicated by Ramaswamy H. Sarma
Community Based Management for Flood Disaster: A Case Study of Khon Kaen Province and Songkhla Province
Creators: name: Kobkarn Prapasavat
Publisher: name: Faculty of Management Science Nakhon Pathom Rajabhat University.
Year: 2023
Subjects: Disaster management
Flood
Community based

description: Journal of Management Science Nakhon Pathom Rajabhat University, 10, 1, 225-240
Computational study for identifying promising therapeutic agents of hydroxychloroquine analogues against SARS‐CoV‐2
Creators: name: Prasanth, D. S. N. B. K.
name: Murahari, Manikanta
name: Chandramohan, Vivek
name: Guntupalli, Chakravarthi
name: Atmakuri, Lakshmana Rao
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: Molecular Biology
subject: Pharmacology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: 80699 Information Systems not elsewhere classified
subject: FOS: Computer and information sciences
subject: Cancer

description: Hydroxychloroquine (HCQ) and its derivatives have recently gained tremendous attention as a probable medicinal agent in the COVID-19 outbreak caused by SARS-CoV-2. An efficient agent to act directly in inhibiting the SARS-CoV-2 replication is yet to be achieved. Thus, the goal is to investigate the dynamic nature of HCQ derivatives against SARS-CoV-2 main protease and spike proteins. Molecular docking studies were also performed to understand their binding affinity in silico methods using the vital protein domains and enzymes involved in replicating and multiplying SARS-CoV-2, which were the main protease and spike protein. Molecular Dynamic simulations integrated with MM-PBSA calculations have identified In silico potential inhibitors ZINC05135012 and ZINC59378113 against the main protease with −185.171 ± 16.388, −130.759 ± 15.741 kJ/mol respectively, ZINC16638693 and ZINC59378113 against spike protein −141.425 ± 22.447, −129.149 ± 11.449 kJ/mol. Identified Hit molecules had demonstrated Drug Likeliness features, PASS values and ADMET predictions with no violations. Communicated by Ramaswamy H. Sarma HighlightsDrug repurposing and drug-related compounds have become an emerging tactic to fight COVID-19.Hydroxychloroquine analogues were retrieved from the ZINC database through ZINCPharmer and used for docking with Main protease and Spike proteins of SARS-CoV-2.However, the binding energies of the compounds ZINC05135012 and ZINC59378113 were found lower compared to Hydroxychloroquine.Both the hit molecules have cleared drug-likeness features and AMDET predictions with no violations Drug repurposing and drug-related compounds have become an emerging tactic to fight COVID-19. Hydroxychloroquine analogues were retrieved from the ZINC database through ZINCPharmer and used for docking with Main protease and Spike proteins of SARS-CoV-2. However, the binding energies of the compounds ZINC05135012 and ZINC59378113 were found lower compared to Hydroxychloroquine. Both the hit molecules have cleared drug-likeness features and AMDET predictions with no violations
Hafnium carbide formation in oxygen deficient hafnium oxide thin films
Creators: name: Rodenbücher, C.
name: Hildebrandt, E.
name: Szot, K.
name: Sharath, S. U.
name: Kurian, J.
name: Komissinskiy, P.
name: Breuer, U.
name: Waser, R.
name: Alff, L.
Publisher: name: arXiv
Year: 2016
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: On highly oxygen deficient thin films of hafnium oxide (hafnia, HfO$_{2-x}$) contaminated with adsorbates of carbon oxides, the formation of hafnium carbide (HfC$_x$) at the surface during vacuum annealing at temperatures as low as 600 °C is reported. Using X-ray photoelectron spectroscopy the evolution of the HfC$_x$ surface layer related to a transformation from insulating into metallic state is monitored in situ. In contrast, for fully stoichiometric HfO$_2$ thin films prepared and measured under identical conditions, the formation of HfC$_x$ was not detectable suggesting that the enhanced adsorption of carbon oxides on oxygen deficient films provides a carbon source for the carbide formation. This shows that a high concentration of oxygen vacancies in carbon contaminated hafnia lowers considerably the formation energy of hafnium carbide. Thus, the presence of a sufficient amount of residual carbon in resistive random access memory devices might lead to a similar carbide formation within the conducting filaments due to Joule heating.
Guidelines for Promoting Rice Exports of the Upper Northern Region 1
Creators: name: Nanthina Damrongwattanakool
Publisher: name: Faculty of Management Science Nakhon Pathom Rajabhat University.
Year: 2023
Subjects: Supply chain management
Rice export promotion strategies
Niche marketing

description: Journal of Management Science Nakhon Pathom Rajabhat University, 10, 1, 241-256
Heat-induced transitions of an empty minute virus of mice capsid in explicit water: all-atom MD simulation
Creators: name: Pathak, Arup Kumar
name: Bandyopadhyay, Tusar
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Cell Biology
subject: Molecular Biology
subject: Biotechnology
subject: Evolutionary Biology
subject: FOS: Biological sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Ecology
subject: 69999 Biological Sciences not elsewhere classified
subject: Cancer
subject: 110309 Infectious Diseases
subject: FOS: Health sciences
subject: 60506 Virology
subject: Computational Biology

description: The capsid-like structure of the virus-based protein nanoparticles (NPs) can serve as bionanomaterials, with applications in biomedicines and nanotechnology. Release of packaged material from these nanocontainers is associated with subtle conformational changes of the NP structure, which in vitro, is readily accomplished by heating. Characterizing the structural changes as a function of temperature may provide fresh insights into nanomaterial/antiviral strategies. Here, we have calculated heat induced changes in the properties of an empty minute virus of mice particle using large-scale ≈ 3.0 × 106 all-atom molecular dynamics simulations. We focus on two heat induced structural changes of the NP, namely, dynamical transition (DT) and breathing transition (BT), both characterized by sudden and sharp change of measured parameters at temperatures, TDT and TBT, respectively. While DT is assessed by mean-square fluctuation of hydrogen atoms of the NP, BT is monitored through internal volume and permeation rate of water molecules through the NP. Both the transitions, resulting primarily from collective atomistic motion, are found to occur at temperatures widely separated from one another (TBT>TDT). The breathing motions, responsible for the translocation events of the packaged materials through the NP to kick off, are further probed by computing atomic resolution stresses from NVE simulations. Distribution of equilibrium atomistic stresses on the NP reveals a largely asymmetric nature and suggests structural breathing may actually represent large dynamic changes in the hotspot regions, far from the NP pores, which is in remarkable resemblance with recently conducted hydrogen-deuterium exchange coupled to mass spectrometry experiment. Communicated by Ramaswamy H. Sarma
Computer analysis of origin-destination traffic surveys
Creators: name: Greenwood, I. B. .
Publisher: name: Monash University
Year: 2022

description: This thesis was scanned from the print manuscript for digital preservation and is copyright the author.
 Researchers can access this thesis by asking their local university, institution or public library to
 make a request on their behalf. Monash staff and postgraduate students can use the link in the References field.
Transition from e-government to digital government: A case study of the Revenue Department, Department of Land Transportation and Department of Rural Roads
Creators: name: Suparat Keawwisut
Publisher: name: Faculty of Management Science Nakhon Pathom Rajabhat University.
Year: 2023
Subjects: Transition
E-government
Digital government
public service

description: Journal of Management Science Nakhon Pathom Rajabhat University, 10, 1, 257-266
On L.G. Kovàcs' problem
Creators: name: Vasil'ev, Andrey V.
name: Skresanov, Saveliy V.
Publisher: name: arXiv
Year: 2016
Subjects: subject: Group Theory (math.GR)
subject: FOS: Mathematics
subject: 20D40, 20E10

description: "Kourovka notebook" contains the question due to L.G. Kovàcs (Problem 8.23): If the dihedral group $D$ of order 18 is a section of a direct product $X\times Y$, must at least one of $X$ and $Y$ have a section isomorphic to $D$? The goal of our short paper is to give the positive answer to this question provided that $X$ and $Y$ are locally finite. In fact, we prove even more: If a non-trivial semidirect product $D=A\rtimes B$ of a cyclic $p$-group $A$ and a group $B$ of order $q$, where $p$ and $q$ are distinct primes, lies in a locally finite variety generated by a set $\mathfrak{X}$ of groups, then $D$ is a section of a group from $\mathfrak{X}$.
The Guideline of the Local Wisdom Herbal Tea Product Development for Promote Creative Economy in Kanchanaburi Province
Creators: name: Runchida Daoruang
Publisher: name: Faculty of Management Science Nakhon Pathom Rajabhat University.
Year: 2023
Subjects: Herbal tea, Local wisdom
Creative economy
Purchasing decisions
Consumer behavior

description: Journal of Management Science Nakhon Pathom Rajabhat University, 10, 1, 267-280
Ising antiferromagnet on the 2-uniform lattices
Creators: name: Yu, Unjong
Publisher: name: arXiv
Year: 2016
Subjects: subject: Statistical Mechanics (cond-mat.stat-mech)
subject: FOS: Physical sciences

description: The antiferromagnetic Ising model is investigated on the 20 2-uniform lattices using the Monte-Carlo method based on the Wang-Landau algorithm and the Metropolis algorithm to study the geometric frustration effect systematically. Based on the specific heat, the residual entropy, and the Edwards-Anderson freezing order parameter, the ground states of them were determined. In addition to the long-range-ordered phase and the spin ice phase found in the Archimedean lattices, two more phases were found. The partial long-range order is long-range order with exceptional disordered sites, which gives extensive residual entropy. In the partial spin ice phase, the partial freezing phenomenon appears: Majority of sites are frozen without long-range order, but the other sites are fluctuating even at zero temperature. The spin liquid ground state was not found in the 2-uniform lattices.
description: 8 pages, 7 figures
Molecular dynamics simulation, synthesis and topoisomerase inhibitory actions of vanillin derivatives: a systematic computational structural integument
Creators: name: Sahoo, Chita Ranjan
name: Paidesetty, Sudhir Kumar
name: Sarathbabu, Subbarayan
name: Dehury, Budheswar
name: Kumar, Nachimuthu Senthil
name: Padhy, Rabindra Nath
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: Cell Biology
subject: Pharmacology
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 80699 Information Systems not elsewhere classified
subject: FOS: Computer and information sciences
subject: 110309 Infectious Diseases
subject: FOS: Health sciences

description: A series of 4-hydroxy-3-methoxy benzaldehyde (vanillin) derivatives (3a–3r) was designed for the principle of Schiff base condensation with several individual sulfanilamide analogues. The inhibitory potencies of the designed compounds were evaluated through molecular docking simulation studies against the targets, breast cancer-topo isomerase-IIα and estrogen receptor-α; and the top scoring poses with higher binding energy were selected to assess the mode of binding and stability of each complex through molecular dynamics simulations. Compounds that remained stable in the active sites of the both target receptors through a number of strong H-bonds and hydrophobic contacts were selected. Based on the computational results, these selected compounds, 3b, 3e and 3f were synthesized and were followed up for structural elucidation attempts, by FT/ATR, 1H NMR and 13C NMR. From the experimental in vitro studies on 3b, 3e and 3f, the following remarkable activities against breast cancer cell line were done; IC50 values of 3b, 3e and 3f were noted, 6.7, 4.3 and 11 ng/mL, respectively. These newly synthesized compounds may be used as novel inhibitors of nuclear receptors with potential therapeutic applications in control of cancer. Communicated by Ramaswamy H. Sarma
«Onora la Madre». Riflessioni tra “ecologia” e “genere” a margine di una recente iniziativa scientifica
Creators: name: Pedrazza Gorlero, Cecilia
Publisher: name: Storia delle Donne
Year: 2020

description: Is there an ancient “ecological awareness” and is it conceivable to refer to it as a legacy that feeds contemporary efforts to innovate in environmental protection? Following an interdisciplinary approach, an innovative research project (ERA - Ecology of Ancient Rome) –whose promising scientific perspectives emerged during the I Colloquium ERA: The ecological awareness in Ancient Rome: origin and evolution (Florence, November 6-7, 2019)– tries to analyse different historical orientations in environmental matters from ancient Rome to Modern Age. Starting from the project’s theme, this paper focuses on the relationship between “gender question” and “environmental question” as well as on the historical reading of the relationship between woman and nature, in order to highlight the limits of the approach to environmental culture still based on categories inspired by discriminatory models.
description: Storia delle Donne, Vol. 15 No. 15 (2019): Donne in rivista
Massively parallel simulations of relativistic fluid dynamics on graphics processing units with CUDA
Creators: name: Bazow, Dennis
name: Heinz, Ulrich W.
name: Strickland, Michael
Publisher: name: arXiv
Year: 2016
Subjects: subject: Computational Physics (physics.comp-ph)
subject: High Energy Physics - Phenomenology (hep-ph)
subject: Nuclear Theory (nucl-th)
subject: FOS: Physical sciences

description: Relativistic fluid dynamics is a major component in dynamical simulations of the quark-gluon plasma created in relativistic heavy-ion collisions. Simulations of the full three-dimensional dissipative dynamics of the quark-gluon plasma with fluctuating initial conditions are computationally expensive and typically require some degree of parallelization. In this paper, we present a GPU implementation of the Kurganov-Tadmor algorithm which solves the 3+1d relativistic viscous hydrodynamics equations including the effects of both bulk and shear viscosities. We demonstrate that the resulting CUDA-based GPU code is approximately two orders of magnitude faster than the corresponding serial implementation of the Kurganov-Tadmor algorithm. We validate the code using (semi-)analytic tests such as the relativistic shock-tube and Gubser flow.
description: 57 pages, 18 figures
Influence of key factors on ammonia and nitrous oxide emission factors for excreta deposited by livestock and land-applied manure
Creators: name: van der Weerden, Tony
name: Noble, Alasdair
name: Beltrán, Ignacio
name: Hutchings, Nicholas
name: Thorman, Rachel
name: de Klein, Cecile
name: Amon, Barbara
Publisher: name: AgResearch
Year: 2023
Subjects: Agricultural, veterinary and food sciences

description: Ammonia (NH3) and nitrous oxide (N2O) emissions from livestock manure management have a significant impact on air quality and climate change. There is an increasing urgency to improve our understanding of drivers influencing these emissions. We analysed the DATAMAN (“DATAbase for MANaging greenhouse gas and ammonia emissions factors”) database to identify key factors influencing (i) NH3 emission factors (EFs) for cattle and swine manure applied to land and (ii) N2O EFs for cattle and swine manure applied to land, and (iii) cattle urine, dung and sheep urine deposited during grazing. Slurry dry matter (DM) content, total ammoniacal nitrogen (TAN) concentration and method of application were significant drivers of NH3 EFs from cattle and swine slurry. Mixed effect models explained 14–59 % of the variance in NH3 EFs. Apart from the method of application, the significant influence of manure DM, manure TAN concentration or pH on NH3 EFs suggests mitigation strategies should focus on these. Identifying key factors influencing N2O EFs from manures and livestock grazing was more challenging, likely because of the complexities associated with microbial processes and soil physical properties impacting N2O production and emissions. Generally, significant factors were soil-related e.g. soil water content, pH, clay content, suggesting mitigations may need to consider the conditions of the receiving environment for manure spreading and grazing deposition. Total variability explained by terms in mixed effect model was on average 66 %, with the random effect ‘experiment identification number’ explaining, on average, 41 % of the total variability in the models. We suspect this term captured the effect of non-measured manure, soil and climate factors and any biases in application and measurement technique effects associated with individual experiments. This analysis has helped to improve our understanding of key factors of NH3 and N2O EFs for inclusion within models. With more studies over time, insights into the underlying processes influencing emissions will be further improved.
«Eugesta», electronic journal of gender studies in Antiquity
Creators: name: Fabre-Serris, Jacqueline
name: Hallett, Judith P.
Publisher: name: Storia delle Donne
Year: 2020

description: «Eugesta», is an international electronic journal on gender studies in Antiquity, directed by J. Fabre-Serris (Lille) and J. Hallett (Maryland). It was created in 2011 in connection with the research network of the same name, the “European Network on Gender Studies in Antiquity”. The journal is published in Open Access and hosted on the site of the University of Lille. Promoting multilingualism, «Eugesta», is conceived as a virtual meeting place between North American and European studies on Gender: it aims to provide them a higher level of visibility and to encourage reciprocal readings and productive interrelations among engaged researchers. The paper describes how we constitute each issue, the reviewing process and our scientific positioning. «Eugesta» has been approved for inclusion in ERIH PLUS.
description: Storia delle Donne, Vol. 15 No. 15 (2019): Donne in rivista
Thermal performance of domestic buildings with particular reference to energy conservation
Creators: name: Chan, Colin Yen Lai.
Publisher: name: Monash University
Year: 2022

description: This thesis was scanned from the print manuscript for digital preservation and is copyright the author.
 Researchers can access this thesis by asking their local university, institution or public library to
 make a request on their behalf. Monash staff and postgraduate students can use the link in the References field.
«Feminist Africa»: A Pan-African Feminist Publication for the 21st Century
Creators: name: Mama, Amina
Publisher: name: Storia delle Donne
Year: 2020

description: This article presents a personal account of the experience of «Feminist Africa», the continent’s leading journal of gender and women’s studies scholarship and feminist activism. The philosophical rationale for an African publication is explained, and the conditions under which it was established detailed. «Feminist Africa» was founded at the turn of the century, to become the collective property of the founding community of feminists working on the frontlines of change across African educational, political, cultural institutions. As an open-access digital publication, «Feminist Africa» preserves its editorial freedom closely, by activating and utilizing the free intellectual labour of the community of feminists on the continent. Hosted at the University of Cape Town’s African Gender Institute for the first fifteen years (2002-2017), «Feminist Africa» has moved to the Institute of African Studies at the University of Ghana, with a view of launching a second phase in 2020.
description: Storia delle Donne, Vol. 15 No. 15 (2019): Donne in rivista