Filters
total: 3201
filtered: 2945
displaying 1000 best results Help
Search results for: TERSOFF POTENTIAL
-
Ultrasound assisted synthesis of 3-alkynyl substituted 2-chloroquinoxaline derivatives: Their in silico assessment as potential ligands for N-protein of SARS-CoV-2
PublicationIn view of recent global pandemic the 3-alkynyl substituted 2-chloroquinoxaline framework has been explored as a potential template for the design of molecules targeting COVID-19. Initial in silico studies of representative compounds to assess their binding affinities via docking into the N-terminal RNA-binding domain (NTD) of N-protein of SARS-CoV-2 prompted further study of these molecules. Thus building of a small library of...
-
Evaluation of the potential of Microwave Plasma–Atomic Emission Spectrometry for trace elements leaching assessment from the concrete matrix with sewage sludge ash additives
PublicationThe management of ash generated during the thermal utilization of sewage sludge is a significant environmental problem requiring an effective technological solution. One alternative way to dispose of sewage sludge is to bind it in concrete as a substitute for part of the aggregate. The properties of the C-S-H phase enable effective immobilization of harmful substances that sewage sludge contains. The amount of individual compounds...
-
Impact of strontium non-stoichiometry of SrxTi0.3Fe0.7O3-δ on structural, electrical, and electrochemical properties for potential oxygen electrode of intermediate temperature solid oxide cells
PublicationThis work presents the results of a comprehensive study on the impact of the A-site non-stoichiometry of SrxTi0.3Fe0.7O3-δ (x = 0.90, 0.95, 1.00, 1.05) ceramics on their physicochemical properties. The materials were fabricated by the conventional solid-state reaction method and their structure was determined by X-ray diffractometry, X-ray photoelectron spectroscopy and electron microscopy. Their sintering and thermal expansion...
-
An Insight into the Proteome of Uveal Melanoma-Derived Ectosomes Reveals the Presence of Potentially Useful Biomarkers
Publication -
Determination of anti-tyrosinase activity of acetone extracts from selected Potentilla L. species.
Publication -
A Three-Step Approach to Estimation of Reduction Potentials of Natural Mixtures of Antioxidants Based on DPPH Test; Illustration for Catechins and Cocoa
PublicationThe aim of this study is to propose a methodology to assess electrochemical properties of complex mixtures of antioxidants, such as plant extracts, based on the results of simple and popular DPPH test. The first, most difficult step, involves determinations of standard reduction potentials (E0) for the series of purified compounds (here catechins). The next step is the calculation of stoichiometric values (n10) based on the results...
-
Visual and brainstem auditory evoked potentials in HCV-infected patients before and after interferon-free therapy — A pilot study
Publication -
Evaluation of a neurotherapy program for a child with ADHD with Benign Partial Epilepsy with Rolandic Spikes (BPERS) using event-related potentials
Publication -
Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions
Publication -
Antitumor potential of new low molecular weight antioxidative preparations from the white rot fungus Cerrena unicolor against human colon cancer cells
Publication -
Identification of lipid fraction constituents from grasshopper (Chorthippus spp.) abdominal secretion with potential activity in wound healing with the use of GC–MS/MS technique
Publication -
<p>Potential effects of microbial air quality on the number of new cases of diabetes type 1 in children in two regions of Poland: a pilot study</p>
Publication -
Radiation-induced Changes in Levels of Selected Proteins in Peripheral Blood Serum of Breast Cancer Patients as a Potential Triage Biodosimeter for Large-scale Radiological Emergencies
Publication -
Genes Involved in the Processes of Cell Proliferation, Migration, Adhesion, and Tissue Development as New Potential Markers of Porcine Granulosa Cellular Processes In Vitro: A Microarray Approach
Publication -
Enhanced degradation of glucocorticoids, a potential COVID-19 remedy, by co-fermentation of waste activated sludge and animal manure: The role of manure type and degradation mechanism
Publication -
Aqueous Extracts of Selected Potentilla Species Modulate Biological Activity of Human Normal Colon Cells
Publication -
Determination of polyphenolics in extracts of Potentilla species by high‐performance thin‐layer chromatography photodensitometry method
Publication -
Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
Publication -
Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity
Publication -
The role of non-profit open access journals in building the country's scientific potential: Reflections on ten years of the International Journal of Pedagogy, Innovation and New Technologies experience
Publication -
Comparison of Cu1.3Mn1.7O4 spinels doped with Ni or Fe and synthesized via wet chemistry and solid-state reaction methods, designed as potential coating materials for metallic interconnects
PublicationThe influence of the method applied to synthesize Cu-Mn-O spinel was evaluated. The methods selected for the investigation were EDTA gel processes and solid-state reaction synthesis. From the obtained powders, sinters were prepared and assessed in terms of their properties as potential coating materials. Additionally, the influence of Ni and Fe dopants was evaluated. The results show that the EDTA gel processes method seems to...
-
Catalytic activity of Ni-MgAl2O4 modified with transition metal (Ti, Mo, W) carbides as potential catalysts for resource recovery via dry reforming of waste plastics
PublicationThe growing amounts of plastic waste and CO2 emissions are two environmental threats that require urgent attention. Pyrolysis combined with dry reforming (PCDR) is a technology that allows both CO2 utilization and resource recovery from waste plastic. New catalysts for PCDR are crucial for developing efficient and stable processes that can be widely implemented in the industry. In this study, Ni/MgAl2O4 catalysts modified using different...
-
Molecular Dynamics simulations of thermal conductivity of penta-graphene
PublicationThe thermal conductivity of penta-graphene (PG), a new two dimensional carbon allotrope and its dependence on temperature, strain, and direction are studied in this paper. The thermal conductivity of PG is investigated using a non-equilibrium molecular dynamics simulation (NEMD) with the Two Region Method by applying the optimized Tersoff interatomic potential. Our study shows that the thermal conductivity of PG (determined for...
-
Selected extracts from Potentilla alba modulate the viability of normal and cancerous cells of the human colon epithelium
Publication -
Potentilla alba Extracts Affect the Viability and Proliferation of Non-Cancerous and Cancerous Colon Human Epithelial Cells
Publication -
In vitro antioxidant and anti-inflammatory activities of extracts from Potentilla recta and its main ellagitannin, agrimoniin
Publication -
Rol` potencjal`nyh operatorow w resenii obratnoj zadaci wariacionnogo iscislenia dla nelinejnyh urawnenij.
PublicationZastosowanie operatorów potencjalnych pozwoliło utworzyć spójna teorie odwrotnych zadań rachunku wariacyjnego dla liniowych i nieliniowych zadań różniczkowych.
-
Gamma irradiation mediated production improvement of some myco-fabricated nanoparticles and exploring their wound healing, anti-inflammatory and acetylcholinesterase inhibitory potentials
Publication -
High-performance liquid chromatography thermodynamic study of new potential antiepileptic compounds on a cholesterol column using isocratic elution with methanol/water and acetonitrile/water eluent systems
Publication -
Fatty Acid-Binding Protein 7 (FABP-7), Glutamic Acid and Neurofilament Light Chain (NFL) as Potential Markers of Neurodegenerative Disorders in Psoriatic Patients—A Pilot Study
Publication -
Use of Silybum marianum Extract and Bio-Ferment for Biodegradable Cosmetic Formulations to Enhance Antioxidant Potential and Effect of the Type of Vehicle on the Percutaneous Absorption and Skin Retention of Silybin and Taxifolin
Publication -
Novel isatin–indole derivatives as potential inhibitors of chorismate mutase (CM): their synthesis along with unexpected formation of 2-indolylmethylamino benzoate ester under Pd–Cu catalysis
Publication -
Melatonin maintains mitochondrial membrane potential and attenuates activation of initiator (casp-9) and effector caspases (casp-3/casp-7) and PARP in UVR-exposed HaCaT keratinocytes
Publication -
Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublicationThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
-
Modification of structured bio‑carbon derived from spongin-based scaffolds with nickel compounds to produce a functional catalyst for reduction and oxidation reactions: Potential for use in environmental protection
PublicationThree different 3D fibrous-like NiO/Ni(OH)2/Ni‑carbonized spongin-based materials were prepared via a simple sorption–reduction method. Depending on the support used, the catalysts were composed of carbon, nickel oxide, nickel hydroxide and zero-valent nickel, with the surface content of the nickel-containing phase in the range 15.2–26.0 wt%. Catalytic studies showed promising activity in the oxidation of phenolic compounds in water...
-
One More Step Towards a Circular Economy for Thermal Insulation Materials—Development of Composites Highly Filled with Waste Polyurethane (PU) Foam for Potential Use in the Building Industry
PublicationThe rapid development of the building sector has created increased demand for novel materials and technologies, while on the other hand resulting in the generation of a severe amount of waste materials. Among these are polyurethane (PU) foams, which are commonly applied as thermal insulation materials. Their management is a serious industrial problem, due to, for example, their complex chemical composition. Although some chemical...
-
Design, synthesis and high antitumor potential of new unsymmetrical bisacridine derivatives towards human solid tumors, specifically pancreatic cancers and their unique ability to stabilize DNA G-quadruplexes
PublicationNew promising unsymmetrical bisacridine derivatives (UAs), have been developed. Three groupsincluding 36 compounds were synthesized by the condensation of 4-nitro or 4-methylacridinone, imi-dazoacridinone and triazoloacridinone derivatives with 1-nitroacridine compounds linked with anaminoalkyl chain. Cytotoxicity screening revealed the high potency of these compounds against severaltumor cell lines. Particularly, imidazoacridinone-1-nitroacridine...
-
Differing responses of the estuarine bivalve Limecola balthica to lowered water pH caused by potential CO2 leaks from a sub-seabed storage site in the Baltic Sea: An experimental study
Publication -
Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins
Publication -
Potential of Polish R&D industry in the context of prototyping, design, development and control of a dedicated national satellite SAR system for marine ecosystem monitoring. Technical paper - preliminary study
Publicationpace technology is currently one of the most important elements in the advance of information societies and knowledge-based economies all over the world. The European Space Agency (ESA) is in the focal point of European space activities, while the European Union provides strong financial support for the development of space technologies and applications in its flagship programs. In a domestic scope, the Polish Space Agency (POLSA)...
-
Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
Publication -
Elucidation of chemical compounds in different extracts of two Lavandula taxa and their biological potentials: Walking with versatile agents on the road from nature to functional applications
PublicationDue to their health-promoting and nutraceutical properties, lavenders are frequently employed in the food and pharmaceutical industries. Here, we focused on investigate the chemical profile of hexane, MeOH, and water extracts of leaf, flower, and root of L. pedunculata and L. stoechas and to assess their antioxidant, enzyme inhibitory, and antibacterial properties. The highest total polyphenolic and flavonoids contents were recorded...
-
Evaluating the health risks of potentially toxic elements through wheat consumption in multi-industrial metropolis of Faisalabad, Pakistan
Publication -
Synthesis and molecular structure of novel 2-(alkylthio)-4-chloro-N-(4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl)-5-methylbenzenesulfonamideswith potential anticancer activity
PublicationOtrzymano 15 nowych związków: 2-(alkilotio)-4-chloro-N-(4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl)-5-metylobenzenosulfonamidów, dla których opracowano nową metodę syntezy. Dla jednej pochodnej wyznaczono strukturę rentgenowską. Związek nr 36 wykazuje wysoką aktywność przeciwnowotworową w stosunku do 13 linii komórek nowotworowych o poziomie GI_50 w zakresie stężeń 1,9-3,0 μM.
-
C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublicationImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
-
Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water
Publication -
Geochemical fractionation and spectroscopic fingerprinting for evaluation of the environmental transformation of potentially toxic metal(oid)s in surface–subsurface soils
Publication -
Operational control on environmental safety of potentially toxic elements during thermal conversion of metal-accumulator invasive ragweed to biochar
Publication -
Recent phytochemical and pharmacological advances in the genus Potentilla L. sensu lato – An update covering the period from 2009 to 2020
Publication -
Potentially positive ageing-related variations of medial smooth muscle cells in the saphenous veins used as aortocoronary bypass grafts
Publication