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Search results for: free energy
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Controlled engineering of Bi4O5Br2 and BiOBr via interactions imidazolium ionic liquids and medium during synthesis as a simple method for enhancement of photocatalytic activity
PublicationIonic liquid-mediated synthesis of Bi4O5Br2 and BiOBr was carried out in non-polar solvents (glycerol, ethylene glycol) and a polar solvent (0.1 M mannitol). The effect of elongation of alkyl side chains (C4mim+, C8mim+, and C16mim+) of imidazolium ionic liquids, which act as a source of bromide and template, on the morphological, optical, and photocatalytic properties of materials was investigated. The crystallite size, morphology,...
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Statistical evaluation of the changes in cellulose properties caused by the stepwise solvent exchange and esterification
PublicationThe objective of the research was to empirically confirm the changes in cellulose reactivity caused by the pre-treatment with solvents of different polarity. Therefore, 5 solvents varying in their polar component of surface tension from 0 to 4.6 mN/m were chosen. Their impact on the biopolymer properties was carefully analysed concerning chemical structure, crystallinity and surface characteristics. It was revealed that the length...
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A mobile loop order–disorder transition modulates the speed of chaperonin cycling
PublicationMolecular machines order and disorder polypeptides as they form and dissolve large intermolecular interfaces, but the biological significance of coupled ordering and binding has been established in few, if any, macromolecular systems. The ordering and binding of GroES co-chaperonin mobile loops accompany an ATP-dependent conformational change in the GroEL chaperonin that promotes client protein folding. Following ATP hydrolysis,...
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublicationAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublicationChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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Role of cholesterol in substrate recognition by -secretase
Publication-Secretase is an enzyme known to cleave multiple substrates within their transmembrane domains, with the amyloid precursor protein of Alzheimer’s Disease among the most prominent examples. The activity of -secretase strictly depends on the membrane cholesterol content, yet the mechanistic role of cholesterol in the substrate binding and cleavage remains unclear. In this work, we used all-atom molecular dynamics simulations to examine...
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Fabrication of La-Doped Bi4Ti3O12 Ceramics
PublicationLa-modified Bi4Ti3O12 is a typical ferroelectric, piezoelectric and electro-optic material, having relatively low coercive field, low dielectric constant, high Curie temperature and high breakdown strength. Goal of the present research was to apply mixed oxide method for fabrication of BiTLax ceramics, study its chemical composition, crystalline structure and microstructure. The compound BiTLax for x=0, 0.25, 0.5, 0.75 ceramic...
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Interference-Free Determination of Trace Copper in Freshly Ripened Honeys by Flame Atomic Absorption Spectrometry Following a Preconcentration by Solid-Phase Extraction and a Two-Step Elution Process
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Efficacy of rice husk biochar and compost amendments on the translocation, bioavailability, and heavy metals speciation in contaminated soil: Role of free radical production in maize (Zea mays L.)
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Surface-enhanced Raman scattering (SERS) and tip-enhanced Raman scattering (TERS) in label-free characterization of erythrocyte membranes and extracellular vesicles at the nano-scale and molecular level
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Free Amino Acids and Biogenic Amines Content during Ageing of Dry-cured Pork Loins Inoculated with <i>Lactobacillus casei</i> ŁOCK 0900 Probiotic Strain
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Corrigendum to “Experimental analysis on the risk of vortex ventilation and the free surface ventilation of marine propellers” [Applied Ocean Research, Volume 67, September 2017, Pages 201–212]
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Badania jakości docierania stali hartowanej docierakami aktywizowanymi w sposób swobodny = Study of hardened steel lapping quality where lapping tools are activized in a free way
PublicationPrzedstawiono badania jakości docierania stali hartowanej docierakami zbrojonymi w sposób swobodny. Analizowano wpływ podstawowych warunków obróbki na chropowatość powierzchni obrobionej. Wyznaczono zależność parametru Ra od prędkości i czasu docierania oraz nacisku jednostkowego. Analizowano również zanieczyszczenie powierzchni ścierniwem po docieraniu.
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Thermodynamic Cycle Concepts for High-Efficiency Power Plants. Part B: Prosumer and Distributed Power Industry
PublicationAn analysis was carried out for different thermodynamic cycles of power plants with air turbines. A new modification of a gas turbine cycle with the combustion chamber at the turbine outlet has been described in the paper. A special air by-pass system of the combustor was applied, and in this way, the efficiency of the turbine cycle was increased by a few points. The proposed cycle equipped with an effective heat exchanger could...
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Active Polylactide-poly(ethylene glycol) Films Loaded with Olive Leaf Extract for Food Packaging—Antibacterial Activity, Surface, Thermal and Mechanical Evaluation
PublicationAs the demand for sustainable and innovative solutions in food packaging continues to grow, this study endeavors to introduce a comprehensive exploration of novel active materials. Specifically, we focus on characterizing polylactide-poly(ethylene glycol) (PLA/PEG) films filled with olive leaf extract (OLE; Olea europaea) obtained via solvent evaporation. Examined properties include surface structure, thermal degradation and mechanical...
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Understanding Fuel Saving and Clean Fuel Strategies Towards Green Maritime
PublicationDue to recent emission-associated regulations imposed on marine fuel, ship owners have been forced to seek alternate fuels, in order to meet the new limits. The aim of achieving low-carbon shipping by the year 2050, has meant that alternative marine fuels, as well as various technological and operational initiatives, need to be taken into account. This article evaluates and examines recent clean fuels and novel clean technologies...
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Evaluating Gelatin-Based Films with Graphene Nanoparticles for Wound Healing Applications
PublicationIn this study, gelatin-based films containing graphene nanoparticles were obtained. Nanoparticles were taken from four chosen commercial graphene nanoplatelets with different surface areas, such as 150 m2/g, 300 m2/g, 500 m2/g, and 750 m2/g, obtained in different conditions. Their morphology was observed using SEM with STEM mode; porosity, Raman spectra and elemental analysis were checked; and biological properties, such as hemolysis...
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Adhesive Monitoring with Instrumented Wedge Test
PublicationThe wedge test (sometimes called the Boeing wedge test) is amongst the most readily exploitable techniques for assessment of the rate-dependent fracture energy of adhesive materials when used to bond relatively rigid substrates. With its siblings: the double cantilever beam (DCB), and the tapered double cantilever beam (TDCB), a force is applied, essentially in cleavage, to provoke substrate separation perpendicularly to the bondline...
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The Physicochemical and Antibacterial Properties of Chitosan-Based Materials Modified with Phenolic Acids Irradiated by UVC Light
PublicationThis paper concerns the physicochemical properties of chitosan/phenolic acid thin films irradiated by ultraviolet radiation with wavelengths between 200 and 290 nm (UVC) light. We investigated the preparation and characterization of thin films based on chitosan (CTS) with tannic (TA), caffeic (CA) and ferulic acid (FA) addition as potential food‐packaging materials. Such materials were then exposed to the UVC light (254 nm) for...
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Telomere uncapping by common oxidative guanine lesions: Insights from atomistic models
PublicationOxidative damage to DNA is widely known to contribute to aging and disease. This relationship has been extensively studied for telomeres – structures that cap chromosome ends – due to their role in cell proliferation and senescence, and exceptional susceptibility to oxidation. Indeed, the repetitive telomeric DNA sequence contains the 5′-GGG-3′ motif that has the lowest ionization potential of all trinucleotides. Accordingly, experiments...
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Ceragenin CSA-13 as free molecules and attached to magnetic nanoparticle surfaces induce caspase-dependent apoptosis in human breast cancer cells via disruption of cell oxidative balance
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The Effect of Oligofructose-Enriched Inulin on Faecal Bacterial Counts and Microbiota-Associated Characteristics in Celiac Disease Children Following a Gluten-Free Diet: Results of a Randomized, Placebo-Controlled Trial
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A Randomized, Placebo-Controlled, Pilot Clinical Trial to Evaluate the Effect of Supplementation with Prebiotic Synergy 1 on Iron Homeostasis in Children and Adolescents with Celiac Disease Treated with a Gluten-Free Diet
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Charge separation control in organic photosensitizers for photocatalytic water splitting without sacrificial electron donors
PublicationPhotocatalytic hydrogen evolution reaction (photoHER) is one of the most promising approaches towards production of “green” hydrogen. Currently, the state-of-the-art photoHER systems require the use of sacrificial electron donors (SED), because of inefficient charge separation in photosensitizers and thermodynamically challenging water oxidation by the same catalyst. Here, we present a molecular design approach for all-organic...
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The Staged Combustion of Meat-and-Bone Meal:The Characteristics of Conversion Sub-processes and Large-Scale Process Outputs
Publicationt Organic waste has been playing an increasingly important role in the energy market as those that may support the economies in pursuing towards decarbonization by increasing the share of renewables in the overall energy balance. In this group of alternative fuels, meat-and-bone meals being a post-production waste of the steadily developing meat industry, constitute a considerable proportion. Though they are rich in minerals, their...
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On a flexomagnetic behavior of composite structures
PublicationThe popularity of the studies is getting further on the flexomagnetic (FM) response of nano-electro-magneto machines. In spite of this, there are a few incompatibilities with the available FM model. This study indicates that the accessible FM model is inappropriate when considering the converse magnetization effect that demonstrates the necessity and importance of deriving a new FM relation. Additionally, the literature has neglected...
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The Concept of a Measurement Data Acquisition Platform Based on Compressive Sensing
PublicationThe paper introduces the concept of a modern software-hardware platform for data acquisition and analysis, capable of efficiently handling vast amounts of measurement data in real time with minimal energy consumption. The current methodologies for information acquisition are predicated upon traditional sampling techniques, which frequently yield redundant data necessitating subsequent compression. The novel approach is based on...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Pilot installation for thermal utilization of meat-and-bone meal using the rotary kiln pyrolyzer and the fluidised bed boiler
PublicationThe technology of thermal utilization of meat-and-bone meal (MBM) is still at the research state. However, there are already a number of existing pilot-scale installations that provide the complete, effective and environmentally safe process conducting. The universal technology was developed that allows to combust various types of waste, including animal waste, municipal waste and sludge, mixed at any ratio with different types...
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublicationAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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The voltage on bus bars of the main switchboard of the ferry electrical power system during maneuvering
Open Research DataThe dataset is part of the research results on the quality of supply voltage on bus bars of the main switchboard of the ship's electrical power system in different states of ship exploitation. The attached dataset contains the measurement results carried out onboard the ferry during maneuvering.
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The effect of boron concentration on the electrical, morphological and optical properties of boron-doped nanocrystalline diamond sheets: Tuning the diamond-on-graphene vertical junction
PublicationIn this paper, the effect of boron doping on the electrical, morphological and structural properties of free-standing nanocrystalline diamond sheets (thickness ~ 1 μm) was investigated. For this purpose, we used diamond films delaminated from a mirror-polished tantalum substrate following a microwave plasma-assisted chemical vapor deposition process, each grown with a different [B]/[C] ratio (up to 20,000 ppm) in the gas phase....
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Plasma profile and urine excretion of amino acids in children with celiac disease on gluten-free diet after oligofructose-enriched inulin intervention: results of a randomised placebo-controlled pilot study
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Preparation of MnCo2O4 and Mn1.7CuFe0.3O4 single-layer, and novel MnCo2O4/ Mn1.7CuFe0.3O4 dual-layer spinel protective coatings on complex-shaped metallic interconnects by EPD method
PublicationCeramic protective coatings applied to metallic interconnects play a vital role in solid oxide cells (SOCs) preventing interconnect degradation. In this study, uniform, dense, and crack-free single-layer coatings of MnCo2O4, Mn1.7CuFe0.3O4, and dual-layer coatings of MnCo2O4/ Mn1.7CuFe0.3O4 spinel are deposited onto complex-shaped metallic interconnect using electrophoretic deposition (EPD) method. The porosity of sintered MnCo2O4...
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Electrophoretically deposited titanium and its alloys in biomedical engineering: Recent progress and remaining challenges
PublicationOver the past decade, titanium implants have gained popularity as the number of performed implantation operations has significantly increased. There are a number of methods for modifying the surface of biomaterials, which are aimed at extending the life of titanium implants. The developments in this field in recent years have required a comprehensive discussion of all the properties of electrophoretically deposited coatings on...
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Two-step mechanism of J-domain action in driving Hsp70 function
PublicationJ-domain proteins (JDPs), obligatory Hsp70 cochaperones, play critical roles in protein homeostasis. They promote key allosteric transitions that stabilize Hsp70 interaction with substrate polypeptides upon hydrolysis of its bound ATP. Although a recent crystal structure revealed the physical mode of interaction between a J-domain and an Hsp70, the structural and dynamic consequences of J-domain action once bound and how Hsp70s...
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Solvent dependency of carbon dioxide Henry's constant in aqueous solutions of choline chloride-ethylene glycol based deep eutectic solvent
PublicationThe Henry's constants of carbon dioxide absorbed in aqueous solutions of ethaline (choline chloride-ethylene glycol) were determined for temperatures ranging from 303.15 to 323.15 K based on solubility measurement at CO2 pressure ranging from 0 to 6 bar (0.6 MPa). These studies revealed that the Henry's constant increased with the increase of temperature. Data indicated the highest capacity of CO2 absorption is obtained for ethaline...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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The effect of oligofructose-enriched inulin supplementation on gut microbiota, nutritional status and gastrointestinal symptoms in paediatric coeliac disease patients on a gluten-free diet: study protocol for a pilot randomized controlled trial
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Beneficial Effect of Oligofructose-Enriched Inulin on Vitamin D and E Status in Children with Celiac Disease on a Long-Term Gluten-Free Diet: A Preliminary Randomized, Placebo-Controlled Nutritional Intervention Study
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Daily oligofructose-enriched inulin intake impacts bone turnover markers but not the cytokine profile in pediatric patients with celiac disease on a gluten-free diet: Results of a randomised, placebo-controlled pilot study
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Effect of ultrasound on the physicochemical, mechanical and adhesive properties of micro-arc oxidized coatings on Ti13Nb13Zr bio-alloy
PublicationImplant surgeries are increasingly challenging due to their rising number. Achieving the desired biomaterial surface properties to ensure a strong bond with human tissue is a significant issue. This study investigates the influence of ultrasound (US) during the micro-arc oxidation (MAO) process on Ti13Zr13Nb bio-alloy, an area not previously explored, to enhance titanium alloy coatings’ properties for biomedical applications. Porous...
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Chemically reduced graphene oxide based aerogels - Insight on the surface and textural functionalities dependent on handling the synthesis factors
PublicationEfficient adjusting of reduced graphene oxide aerogels properties requires information about experimental factor-aerogel property relationship. In this work, the reduced graphene oxide aerogels surface and textural functionalities in relation to precursor concentration, gelation time and hydrogel freezing temperature were studied in detail, with the use of dynamic adsorption method of gaseous organic probes and experimental design....
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublicationBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublicationIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE
PublicationThe current surge in bacterial multi-drug resistance (MDR) is one of the largest challenges to public health, threatening to render ineffective many therapies we rely on for treatment of serious infections. Understanding different factors that contribute to MDR is hence crucial from the global “one health” perspective. In this contribution, we focus on the prototypical broad-selectivity proton-coupled antiporter EmrE, one of the...
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Electrochemistry from first-principles in the grand canonical ensemble
PublicationProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Ultrasensitive electrochemical determination of the cancer biomarker protein sPD-L1 based on a BMS-8-modified gold electrode
PublicationThis work describes the modification of a gold electrode with the BMS-8 compound that interacts with the Programmed Death-Ligand 1 (PD-L1), an immune checkpoint protein. The results show that we can confirm the presence of the sPD-L1 in the concentration range of 10−18 to 10−8 M using electrochemical impedance spectroscopy (EIS) with a limit of detection (LOD) of 1.87 × 10−14 M for PD-L1 (S/N = 3.3) and at a concentration of 10−14...