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Search results for: density functional theory
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Implicit difference methods for quasilinear differential functional equations on the Haar pyramid
PublicationW pracy prezentowana jest klasa metod numerycznych dla quasiliniowych równań różniczkowo funkcyjnych pierwszego rzędu. Metody numeryczne są uwikłane względem zmiennej czasowej. Istnienie rozwiązania przybliżonego wykazane zostało przy użyciu nierówności różnicowych. Dowód stabilności bazuje na technice porównawczej z nieliniowym oszacowaniem typu Perona dla funkcji danych. Przedstawione zostały również przykłady numeryczne.
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Effective methods for functional confermance testing of parallel and distributed programming libraries.
PublicationRozprawa przedstawia kompletna metodykę tworzenia Zestawów Testów Zgodności dla języków programowania, bibliotek i API, ze szczególnym uwzględnieniem języków i bibliotek programowania równoleglego i rozproszonego. Autor rozpoczął badania w dziedzinie testowania zgodności dla bibliotek programowania równoleglego i rozproszonego, ale Metodyka Kolejnych zawężeń (ang. Consecutive Confinenments Method -CoCoM, stworzona przez Autora,...
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Differential difference inequalities related to hyperbolic functional differential systems and applications
PublicationZagadnienie początkowo brzegowe dla ukadów quasiliniowych równań różniczkowo funkcyjnych przeksztacane jest w układ równań różniczkowych zwyczajnych poprzez dyskretyzację względem zmiennej przestrzennej. Podane są warunki wystarczające dla zbieżności metody prostych. Otrzymany układ równań różniczkowo funkcyjnych zwyczajnych jest rozwiązywany uwikłaną metodą różnicową. Zbieżność schematu różnicowego jest dowodzona metodą porównawczą....
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Implicit difference methods for first order partial differential functional equations
PublicationW pracy prezentowana jest nowa klasa metod numerycznych dla quasiliniowych równań różniczkowo funkcyjnych pierwszego rzędu. Są to schematy różnicowe uwikłane względem zmiennej czasowej. Podana jest pełna analiza zbieżności rozważanych metod uwikłanych oraz przykład numeryczny pokazujący, że klasa tych metod jest szersza niż klasa schematów jawnych. Dowód stabilności opiera się na technice porównawczej z nieliniowym oszacowaniem...
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Caratheodory solutions to hyperbolic functional differential systems with state dependent delays
PublicationMetodą bicharakterystyk i metodą nierówności całkowych dowodzi się istnienia uogólnionych rozwiązań układów równań różniczkowo-funkcyjnych cząstkowych z odchylonym argumentem zależnym od funkcji niewiadomej.
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Structural and Transportation Properties of Strontium Titanate Composites with Ion Conductive Oxides
PublicationThis paper has been written based on the author’s doctoral dissertation “Structural and transportation properties of strontium and titanate composites with ion conductive oxides”, prepared under the supervision of Prof. Dr. Hab. Eng. Bogusław Kusz at the Department of Solid State Physics of Gdańsk University of Technology. It reports the idea of the thesis and conclusions from the study. Niobium doped strontium titanate (Sr(Ti,Nb)O3)...
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Identification and properties of the psychrophilic bacterium Desulfolatea psychrophila single-stranded DNA binding proteins
PublicationTo study the biochemical properties of SSB from Desulfolatea psychrophila (DpsSSB), we have cloned the ssb genes obtained by PCR and have developed Escherichia coli overexpression systems. The gene consists of an open reading frame of 426 nucleotides encoding SSB protein of 142 amino acids with a calculated molecular mass of 15.6 kDa and it is the smallest known bacterial SSB protein indentified to date. The amino-acid sequence...
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublicationBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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Juices from non-typical edible fruits as health-promoting acidity regulators for food industry
PublicationThe study verifies the possibility of application of juices from selected fruits characterized by the high antioxidant potential as natural acidity regulators with improved nutritional properties. The tested non-typical fruits included mirabelle plum, sea buckthorn and blue-berried honeysuckle. Beetroot juice whose pH is about 6.0 served as a model food product. Potentiometric titration was used to compare the efficacy of tested...
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In Search of Naval Beauty. Historical Study of Ship Architecture
PublicationDesigning ships is no mean achievement. In the old days, constructors focused on making their ships visually appealing, while paying scant regard to the living conditions of the crew. Such an approach reflected the state of the art in ship building at the time as well as the social order prevalent in those days. A breakthrough came no earlier than at the turn of the 19th / 20th centuries. The industrial revolution brought along...
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Synthesis of highly crystalline photocatalysts based on TiO2 and ZnO for the degradation of organic impurities under visible-light irradiation
PublicationA TiO2–ZnO binary oxide system (with molar ratio TiO2:ZnO = 8:2) was synthesized by a hydrothermal method, assisted by calcination at temperatures of 500, 600 and 700 °C, using zinc citrate as the precursor of ZnO. The morphology (SEM, TEM), crystalline structure (XRD, Raman spectroscopy), diffuse reflectance spectra (DRS), chemical surface composition (EDXRF), porous structure parameters (low-temperature N2 sorption) and characteristic...
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The Multiplatform Environment for Simulation and Features Estimation of Mixed-Signal Devices
PublicationThe use of simulation laboratories is gaining popularity in thedomains of engineering programs. However, the experience in teaching showsthat the simulation itself is not very effective in didactic processes. Teachingprocesses in thefield of specialist subjects, designed for students of technicaluniversities, should be based on direct operations performed by the student onreal devices. At the same time, at the later stages of didactic...
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Technological innovation and cost-benefit analysis of safety-related solutions
PublicationW rozdziale przedstawia się aktualne zagadnienia dotyczące innowacji technologicznych oraz analizę kosztów i efektów rozwiązań związanych z bezpieczeństwem na przykładzie systemów elektrycznych, elektronicznych i programowalnych elektronicznych (E/E/PE), pełniących funkcje monitorowania, sterowania i zabezpieczeń w instalacjach podwyższonego ryzyka. Podkreśla się znaczenie kryteriów związanych z bezpieczeństwem, takich jak tolerowalność...
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Novel Biomass-Based Polymers: Synthesis, Characterization, and Application
PublicationA wide range of polymers were prepared from biomass-derivatives, using different polymerization mechanisms. Well-defined, fully hydroxy-functional polyesters based on aliphatic diols were synthesized, using either conventional metal-based catalysts or the organic superbase 1,5,7-triazabicyclododecene (TBD). Unsaturated polyesters were also made, offering additional functionality to these biobased resins. Metal-catalyzed or enzymatic...
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Two highly thermostable paralogous single-stranded DNA-binding proteins from Thermoanaerobacter tengcongensis
PublicationThe thermophilic bacterium Thermoanaerobacter tengcongensis has two single-stranded DNA-binding (SSB) proteins, designated TteSSB2 and TteSSB3. In a SSB complementation assay in Escherichia coli, only TteSSB3 took over the in vivo function of EcoSSB. We have cloned the ssb genes obtained by PCR and have developed E. coli overexpression systems. The TteSSB2 and TteSSB3 consist of 153 and 150 amino acids with a calculated molecular...
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Diagnostic system of wheeled tractors detecting four defect's categories
PublicationIn a classical approach to damage diagnosis, the technical condition of an analyzed machine is identified based on the measured symptoms, such as performance, thermal state or vibration parameters. In wheeled tractor the fundamental importance has monitoring and diagnostics during exploitation concerning technical inspection and fault element localizations. The main functions of a diagnostic system are: monitoring tractor components...
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Ergonomic Aspects of Transport of Patient through the Operating Theatre
PublicationOne of the most crucial decisions to be made while designing and re-modernizing an operating theatre is selecting a method of transporting the patient through the hospital’s spatial arrangement. This decision, while irrelevant at first thought, implies numerous project and functional consequences. Designing an operating theatre within a hospital is related to numerous specialist requirements with an aim of minimizing the risk of...
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Biowaste chicken eggshell powder as a potential cure modifier for epoxy/anhydride systems: competitiveness with terpolymer-modified calcium carbonate at low loading levels
PublicationBiowaste chicken eggshell (ES) powder was applied as a potential cure modifier in epoxy/anhydride systems. Cure behaviour and kinetics of composites filled with very low content (0.1 wt% based on epoxy resin) of ES, calcium carbonate (CaCO3), and terpolymer-modified fillers, mES and mCaCO3, were discussed comparatively. Surface analysis was performed by X-ray photoelectron spectroscopy. Cure kinetics was investigated by differential...
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Fatty acyl benzamido antibacterials based on inhibition of DnaK-catalyzed protein folding
PublicationWe have reported that the hsp70 chaperone DnaK from Escherichia coli might assist protein folding by catalyzing the cis/trans isomerization of secondary amide peptide bonds in unfolded or partially folded proteins. In this study a series of fatty acylated benzamido inhibitors of the cis/trans isomerase activity of DnaK was developed and tested for antibacterial effects in E. coli MC4100 cells. Nα-[Tetradecanoyl-(4-aminomethylbenzoyl)]-l-asparagine...
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Closing the loop: Upcycling secondary waste materials into nanoarchitectured carbon composites for the electrochemical degradation of pharmaceuticals
PublicationIn this study, we demonstrated the application of electrochemical oxidation as a safer and cleaner technology for minimizing the impact of pharmaceuticals in wastewaters, simultaneously mediated by upcycled secondary waste materials (SWMs)-derived electrodes, to further reduce their environmental impact. The modularity, scalability, ease of operation and reliability make electrochemical oxidation an ideal process for the destruction...
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Comparative Analysis of the Cofee and Cocoa Industry By‑Products on the Performance of Polyethylene‑Based Composites
PublicationThe application of plant-based by-products from the food industry as minimally processed functional fillers for polymeric composites is an increasingly popular trend among researchers and manufacturers. While minimizing the preprocessing of lignocellulosic fillers leads to an increase in the sustainability of the overall composite and a decrease of the carbon footprint, filler modification is usually indispensable to obtaining...
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Biomass-Derived Nitrogen Functionalized Carbon Nanodots and Their Anti-Biofouling Properties
PublicationThe prevalence of the antibiotic resistant bacteria remains a global issue. Cheap, sustainable and multifunctional antibacterial membranes are at the forefront of filtrating materials capable of treating multiple flow streams, such as water cleansing treatments. Carbon nanomaterials are particularly interesting objects shown to enhance antibacterial properties of composite materials. In this article, amino-functionalized, photoluminescent...
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Applications of Additively Manufactured Tools in Abrasive Machining—A Literature Review
PublicationHigh requirements imposed by the competitive industrial environment determine the development directions of applied manufacturing methods. 3D printing technology, also known as additive manufacturing (AM), currently being one of the most dynamically developing production methods, is increasingly used in many different areas of industry. Nowadays, apart from the possibility of making prototypes of future products, AM is also used...
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Bioactivities of Phenolic Compounds from Kiwifruit and Persimmon
PublicationFruit used in the common human diet in general, and kiwifruit and persimmon particularly, displays health properties in the prevention of heart disease. This study describes a combination of bioactivity, multivariate data analyses and fluorescence measurements for the differentiating of kiwifruit and persimmon, their quenching and antioxidant properties. The metabolic differences are shown, as well in the results of bioactivities...
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublicationFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Contemporary bottom-up tools for public spaces activation. Współczesne oddolne narzędzia aktywizacji przestrzeni publicznych
PublicationThis article attempts to figure out the current understanding of public spaces and the contemporary tools for bottom-up activation of public spaces to make them more friendly and functional. The paper investigates contemporary public spaces' challenges and what tools can be used to improve them. In this research, the main issue will be the question: what kind of tools and actions can be offered to maintain the quality of public...
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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublicationTelomeres are complex nucleoprotein assemblies that play a vital role in the maintenance of functional ends of linear chromosomes. Telomeric DNA, composed of tandem repeats of the 5'-TTAGGG-3' motif, solves the so-called end replication problem: as chromosomes shorten with each cell division, no information is lost, and the telomere can be re-extended. In the cell, many protein factors regulate telomere length, nuclear positioning...
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Fracture Surface Behavior of 34CrNiMo6 High-Strength Steel Bars with Blind Holes under Bending-Torsion Fatigue
PublicationThe present study evaluates the fracture surface response of fatigued 34CrNiMo6 steel bars with transverse blind holes subjected to bending with torsion loading. The analysis of the geometric product specification was performed by means of height parameters Sx, functional volume parameters Vx, and fractal dimension Df. Surface topography measurements were carried out using an optical profilometer with focus variation technology....
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Vibration and buckling characteristics of nonlocal beam placed in a magnetic field embedded in Winkler–Pasternak elastic foundation using a new refined beam theory: an analytical approach
PublicationIn this article, a new refined beam theory, namely one variable first-order shear deformation theory, has been employed to study the vibration and buckling characteristics of nonlocal beam. The beam is exposed to an axial magnetic field and embedded in Winkler–Pasternak foundation. The von Kármán hypothesis along with Hamilton’s principle has been implemented to derive the governing equations for both the vibration and buckling...
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Theory of Elasticity and Plasticity - Civil Engineering, sem. I
e-Learning CoursesPreliminaries in Solid Body Mechanics focused on 2D and 3D engineering structures, in analytical approach
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Entrepreneurial Intentions of Students in Poland in the View of Ajzen’s Theory of Planned Behaviour
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Theory and implementation of a virtualisation level Future Internet defence in depth architecture
PublicationAn EU Future Internet Engineering project currently underway in Poland defines three parallel internets (PIs). The emerging IIP system (IIPS, abbreviating the project’s Polish name), has a four-level architecture, with level 2 responsible for creation of virtual resources of the PIs. This paper proposes a three-tier security architecture to address level 2 threats of unauthorised traffic injection and IIPS traffic manipulation...
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Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems
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Application of Game Theory against Nature in Supporting Bid Pricing in Construction
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Application of the Regional Security Complex Theory for Security Analysis in the Persian Gulf
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Modelling Negotiations of Construction Subcontract based on a Game Theory – Results of an Experiment
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Superconducting Energy Gap in Hole-Doped Graphene Beyond the Migdal's Theory
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Usefulness of the Free Length Theory for assessment of the self-association of the pure solvents
PublicationWykonano pomiary szybkości rozchodzenia się dźwięku i gęstości metanolu, acetonitrylu, N,N-dimetyloformamidu, N,N-dimetyloacetamidu, dimetylosulfotlenku i fosforanu trietylu w zakresie temperatur 294 - 333 K . W oparciu o wyznaczone ściśliwości adiabatyczne zastosowano teorię FLT do oceny wzajemnej asocjacji cząsteczek. Uzyskane wyniki przedyskutowano na tle innych sposobów klasyfikacji rozpuszczalników.
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Some remarks on problem of site characterisation - a subjective experience on theory and practice
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On mixed states entanglement and quantum communication: aspects of quantum channels theory
PublicationDokonano przeglądu związków miedzy stanami kwantowymi oraz kwantowymi kanałami. Wykazano, że istnienie nietypowych korelacji kwantowych (splątanie związane typu NPT) w pewnych sytuacjach pociąga za sobą nieaddytywność pojemności kanałów kwantowych.
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Design of synchronous generator voltage regulator based on H control theory
PublicationSystemy dużej mocy są z reguły systemami o dużej nieliniowości. Wynika to z dynamiki takiego obiektu jak również jego konfiguracji itd. Istnieje wiele metod umożliwiających sterowanie czy testowanie zaprojektowanych generatorów. W artykule analizowana jest metoda projektowania regulatora napięcia w oparciu o H. Wyniki symulacji są zadowalające, ponieważ tak zaprojektowany regulator lepiej tłumi kołysania elektromechaniczne niż...
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Representation of magnetic hysteresis in tape wound core using Preisach's theory
PublicationW referacie przedstawiono model matematyczny histerezy magnetycznej w ujęciu klasycznej teorii Preisacha. Dokonano implementacji skalarnego modelu Preisacha w odniesieniu do rdzenia zwijanego z taśmy typu ET114-27. Do symulacji różnych stanów magnetycznych rdzenia wykorzystano jedynie dane z pomiarów głównej pętli histerezy. Wyznaczono funkcję Everetta i funkcję dystrybucji Preisacha badanego rdzenia. Uzyskano ogólnie dobrą zgodność...
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Convergence of expansions in Schrödinger and Dirac eigenfunctions, with an application to the R-matrix theory
PublicationW pracy zbadano właściwości rozwinięć w szeregi funkcji własnych dla zagadnień Schrödingera i Diraca. Potwierdzono obserwacje poczynione wcześniej przez Rosenthala oraz przez Szmytkowskiego i Hinze, że szereg funkcyjny występujący w teorii R-macierzy dla cząstek Diraca w ogólności nie zbiega do funkcji ciągłej.
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DETERMINATION OF SEAKEEPING PERFORMANCE FOR A CASE STUDY VESSEL BY THE STRIP THEORY METHOD
PublicationThe increase of seakeeping performance is of particular importance for car and passenger ferries, service ships in the gas and oil extraction industry and offshore wind power farm industry, as well as for special purpose ships (including military applications). In the water areas of the Baltic Sea, North Sea, and Mediterranean Sea, which are characterised by a short and steep wave, the hull shape has a substantial impact on the...
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Design of synchronous generator voltage regulator based on h control theory
PublicationThe power system is highly nonlinear system, which dynamics depends on system network configuration, system loading…etc. To overcome the above mentioned difficulties and to fulfill the performance requirements the different control methods are considered and tested for application to generating control unit. Application of the H optimization method to automatic voltage regulator is studied in this paper. Simulation results have...
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Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublicationFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
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Microstructure and corrosion behaviour of carbon steel and ferritic and austenitic stainless steels in NaCl solutions and the effect of p-nitrophenyl phosphate disodium salt
PublicationThe microstructure and corrosion behavior of carbon steel (CSA516) and ferritic (SS410) and austenitic (SS304L) stainless steels were studied and compared. Corrosion tests were carried out in 0.5 M NaCl solutions. Rates of corrosion were monitored based on weight loss, Tafel extrapolation and linear polarization resistance (LPR) methods. Rates of corrosion were ranked following the order: CSA516 >> SS410 > SS304L. The impact of...
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Planning the City Against Barriers. Enhancing the Role of Public Spaces
PublicationContemporary cities are being fragmented by growing number of technical barriers like roads, railways, infrastructural objects, that generate variety of problems of different nature. The aim of the research is to present the issues connected with such barriers in the city and the ways of solving them. Main problems are e.g.: the destruction of the complexity of urban fabric, functional disadvantages, environmental and landscape...
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Novel primosomal protein B from Clostridium pastuerianum
PublicationPriB is a primosomal protein that catalyzes DNA replication in Procaryota. The replication pathway starts with PriA protein - the initiator protein that binds to a DNA replication fork, unwinds double-stranded DNA and role of PriB is to stabilize PriA on the DNA. However there are many biochemical differences in replication mechanism in bacteria and only some of them use PriB proteins. A few of PriB proteins were published and...
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Novel primosomal protein B from Clostridium pasteurianum
PublicationPriB is a primosomal protein that catalyzes DNA replication in Procaryota. The replication pathway starts with PriA protein - the initiator protein that binds to a DNA replication fork, unwinds double-stranded DNA and role of PriB is to stabilize PriA on the DNA. However there are many biochemical differences in replication mechanism in bacteria and only some of them use PriB proteins. A few of PriB proteins were published and...