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total: 52
Catalog Publications
Year 2024
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Effect of ectoine on hydration spheres of peptides–spectroscopic studies
PublicationIn this paper, we use FTIR spectroscopy to characterize the hydration water of ectoine, its interactions with two peptides–diglycine and NAGMA, and the properties of water molecules in the hydration spheres of both peptides changed by the presence of the osmolyte. We found that the interaction of ectoine with the peptide hydration shells had no effect on its own hydration sphere. However, the enhanced hydration layer of the osmolyte...
Year 2021
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublicationThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes
PublicationUsing computer simulations, the structural properties of solvation water of three model hydrophobic molecules, methane and two fullerenes (C60 and C80), were studied. Systems were simulated at temperatures in the range of 250−298 K. By analyzing both the local ordering of the molecules of water in the solvation layers and the structure of hydrogen bond network, it is shown that in the solvation layer of hydrophobic molecules, ordered...
Year 2020
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Interfacial water controls the process of adsorption of hyperactive antifreeze proteins onto the ice surface
PublicationA mechanism of interactions between the ice-binding surface of a hyperactive antifreeze protein molecule and the ice surface is proposed, involving the influence of water present between the two surfaces on the behavior of the approaching molecule. It is demonstrated that the interfacial water, even before its full solidification, can act as a factor that pushes away or pulls nearer the protein molecule to ensure its proper positioning....
Year 2019
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Role of the Solvation Water in Remote Interactions of Hyperactive Antifreeze Proteins with the Surface of Ice
PublicationMost protein molecules do not adsorb onto ice, one of the exceptions being so-called antifreeze proteins. In this paper, we describe that there is a force pushing an antifreeze protein molecule away from the ice surface when it is not oriented with its ice-binding plane toward the ice and that this pushing force may be also present even when the protein is oriented with its ice-binding plane toward the ice. This force is absent...
Year 2018
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Comparison of Two Methods for the Determination of Selected Pesticides in Honey and Honeybee Samples
PublicationDeveloped and validated analytical methods for the determination of a wide spectrum of pesticide residues in honey and honeybee samples after the modification of QuEChERS extraction in combination with gas chromatography–tandem quadrupole mass spectrometry (GC-MS/MS) and liquid chromatography–tandem quadrupole mass spectrometry (LC-MS/MS) were discussed and compared. The developed methods were evaluated regarding the utilized equipment...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublicationUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Problems and chellenges to determine pesticide residues in bumblebees
PublicationBumblebees play an important role in t he pollination process of many crops and flowers. Therefore, taking action to protect and assess the impact of p esticides on these insects is fully justi fied. Pesticides may cause mortality and also sub-lethal effects that are not always directly visible. Bumblebees, like honeybees, can be used as indicators for environmental monitoring contamination. Two approaches are mainly used for the...
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The significance of the properties of water for the working cycle of the kinesin molecular motor
PublicationExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...
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Trzmiele- ważne owady zapylające. Wykorzystanie jako organizmów wskaźnikowych- wyzwanie dla analityków.
PublicationWiększość roślin do wydania owoców i nasion wymaga zapylenia przez owady, które w poszukiwaniu pokarmu- nektaru i pyłku- przenoszą go z jednego kwiatu na drugi. Tak jest w przypadku drzew i krzewów owocowych, a także wielu warzyw. Rośliny , pomimo obfitego kwitnienia wiosną, bez pomocy owadów nie wydadzą plonu latem. W krajobrazie rolniczym zapylenie roślin uprawnych jest tak samo ważnym czynnikiem plonotwórczym, jak nawożenie...
Year 2017
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How water mediates the long-range interactions between remote protein molecules
PublicationThe high crowding of macromolecules in the cytoplasm affects the processes that occur inside a living cell. It can, for example, promote the forming of various loosely connected structures of proteins. It also means that bulk water is, essentially, not present there. The relatively thin layer of solvent that separates macromolecules may be able to participate in the long-range interactions between them and make them respond to...
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The accretion of the new ice layer on the surface of hexagonal ice crystal and the influence of the local electric field on this process
PublicationThe process of creation of a new layer of ice on the basal plane and on the prism plane of a hexagonal ice crystal is analyzed. It is demonstrated that the ordering of water molecules in the already existing crystal affects the freezing. On the basal plane, when the orientations of water molecules in the ice block are random, the arrangement of the new layer in a cubic manner is observed more frequently — approximately 1.7 times...
Year 2016
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Honey bees and their products - bioindicators of environmental contamination
PublicationHuman activities produce contaminants, the amounts and toxicity of which often exceed the environment’s homeostatic capacity to cleanse itself. Hence, the systematic analysis and monitoring of the environment is increasingly a matter of urgency. Honey bees, thanks to their morphological features, and also bee products are regarded as good indicators of environmental pollution by toxic substances, be these heavy metals, radioactive...
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Masowe wymieranie pszczół – problem nie tylko pszczelarzy
PublicationPestycydy to bardzo liczna grupa różnorodnych związków chemicznych stosowanych w rolnictwie. Ze względu na swoją trwałość gromadzą się w różnych elementach środowiska i mogą występować w obszarze, na którym nigdy nie zostały użyte. Zachodzi także proces ich bioakumulacji w tkankach oraz narządach zwierząt i roślin. Stosowane w rolnictwie środki ochrony roślin (szczególnie w okresie wzmożonych zabiegów agrotechnicznych wiosną...
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Structure of solvation water around the active and inactive regions of a type III antifreeze protein and its mutants of lowered activity
PublicationWater molecules from the solvation shell of the ice-binding surface are considered important for the antifreeze proteins to perform their function properly. Herein, we discuss the problem whether the extent of changes of the mean properties of solvation water can be connected with the antifreeze activity of the protein. To this aim, the structure of solvation water of a type III antifreeze protein from Macrozoarces americanus (eel...
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Water-mediated influence of a crowded environment on internal vibrations of a protein molecule
PublicationThe influence of crowding on the protein inner dynamics is examined by putting a single protein molecule close to one or two neighboring protein molecules. The presence of additional molecules influences the amplitudes of protein fluctuations. Also, a weak dynamical coupling of collective velocities of surface atoms of proteins separated by a layer of water is detected. The possible mechanisms of these phenomena are described....
Year 2015
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Development of gas chromatography - tandem mass spectrometry procedure for development of pesticide residues in honey and honeybee samples
PublicationA new analytical procedure of determination of multiresidue of pesticides based on application of the modified QuEChERS approach at the step of sample preparation and technique GC-MS/MS has been developed and applied for studies the real honey and honeybee samples. Samples were collected from northern Poland (Pomerania). The proposed procedure enables for the determination of 34 and 30 pesticides residues respectively on honey...
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Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublicationThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...
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Water-mediated long-range interactions between the internal vibrations of remote proteins
PublicationIt is generally acknowledged that the mobility of protein atoms and the mobility of water molecules in the solvation layer are connected. In this article, we answer the question whether a similar interdependence exists between the motions of atoms of proteins separated by the hydration layers of variable thickness. The system consisted of a kinesin catalytic domain and a tubulin dimer. It was studied using molecular dynamics simulations....
Year 2014
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Determination of Pesticide Residues in Honey using the GC×GC-TOFMS Technique
PublicationIn this study, a QuEChERS method and gas chromatography coupled with time-of-flight mass spectrometry (GCxGC-TOFMS) was developed for rapid extraction and simultaneous determination of 12 pesticide residues in honey. The GCxGC-TOFMS method was validated according to the SANCO guidance in terms of linearity, selectivity, reproducibility and recovery. Regarding the results, recovery rates ranged between 70-120% with relative standard...
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Determination of Pesticide Residues in Honeybees using Modified QUEChERS Sample Work-Up and Liquid Chromatography-Tandem Mass Spectrometry
PublicationIncreasing emissions of chemical compounds to the environment, especially of pesticides, is one of factors that may explain present honeybee colony losses. In this work, an analytical method employing liquid chromatography-tandem mass spectrometry (LC-MS/MS) was optimized for the simultaneous screening of 19 pesticides which have not been yet determined in honeybee samples from northern Poland (Pomerania). The sample preparation,...
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Determining pesticide contamination in honey by LC-ESI-MS/MS - Comparison of pesticide recoveries of two liquid-liquid extraction based approaches
PublicationHoney, a valuable food product, may be contaminated by xenobiotics during its production and/or harvest. The determination of trace levels of contaminants in a complex matrix like honey still presents a challenge to analytical chemists. The aim of this work was to assess and compare the extraction efficiencies of 30 pesticide residues (acaricides, insecticides, herbicides, fungicides), belonging to over 15 different chemical classes....
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OZNACZANIE POZOSTAŁOŚCI PESTYCYDÓW W ORGANIZMACH PSZCZELICH ORAZ W MIODZIE Z WYKORZYSTANIEM PROCEDURY OPARTEJ NA ZASTOSOWANIU CHROMATOGRAFÓW SPRZĘŻONYCH Z TANDEMOWYMI SPEKTROMETRAMI MAS (GC-MS/MS i LC-MS/MS)
PublicationPestycydy to bardzo liczna grupa różnorodnych związków chemicznych stosowa-nych w rolnictwie. Ze względu na swoją trwałość gromadzą się w różnych elementach środowiska i mogą występować w obszarze, na którym nigdy nie zostały użyte. Zachodzi także proces ich bioakumulacji w tkankach oraz narządach zwierząt i roślin. Stosowane w rolnictwie środki ochrony roślin (szczególnie w okresie wzmożonych zabiegów agro-technicznych wiosną...
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Unusual structural properties of water within the hydration shell of hyperactive antifreeze protein
PublicationMany hypotheses can be encountered explaining the mechanism of action of antifreeze proteins. One widespread theory postulates that the similarity of structural properties of solvation water of antifreeze proteins to ice is crucial to the antifreeze activity of these agents. In order to investigate this problem, the structural properties of solvation water of the hyperactive antifreeze protein from Choristoneura fumiferana were...
Year 2013
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Badanie, metodami dynamiki molekularnej, hydratacji domeny katalitycznej cząsteczki kinezyny oraz wpływu efektów hydratacyjnych na jej funkcjonalność motoryczną
PublicationCelem pracy było zbadanie właściwości wody solwatacyjnej wokół domeny motorycznej kinezyny oraz pomiędzy kinezyną a dimerem tubulinowym. Ponadto, analizowany był wpływ rozpuszczalnika na siłę generowaną przez szyjkę łącznikową kinezyny. Dane otrzymane zostały z użyciem symulacji komputerowych. Odkryto liniową korelację pomiędzy współczynnikami dyfuzji wody solwatacyjnej i ruchliwością sąsiadujących atomów białka. Wpływ wody na...
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Development of a liquid chromatography–tandem mass spectrometryprocedure for determination of endocrine disrupting compounds infish from Mediterranean rivers
PublicationA new, sensitive and rapid method based on QuEChERS (Quick, Easy, Cheap, Effective, Rugged and Safe)approach followed by ultra high performance liquid chromatography coupled with tandem mass spec-trometry (UHPLC–MS/MS) was developed for the determination of nineteen endocrine disruptors (EDCs)and related compounds belonging to different classes in various fish species. Matrix effect on the analyti-cal performance was evaluated,...
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Pesticide residues levels in honey from apiaries located of Northern Poland
PublicationConcentration levels of 30 pesticide residues were measured in honey samples collected from apiaries in northern part of Poland (Pomerania) using method based on the QuEChERS extraction followed by liquid chromatography-tandem mass spectrometry with electron spray ionization (LC-ESI-MS/MS). In 29% of the samples were found positive for at least some of the target compounds. Concentration of bifenthrin, fenpyroximate, methidathion,...
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublicationA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
Year 2012
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Challenges in determination of pesticides from various chemical groups in fruits and vegetables applying QuEChERS method
PublicationPesticides are a large group of compounds with different physical and chemical properties, which place some of them among the most toxic, environmentally stable, and mobile substances. Nevertheless, their number, use, and application are continuously expanding. A consequence of their use is the possible presence of residues in treated food products. To protect consumers from exposure to unacceptable levels of pesticides Maximum...
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Honey as an indicator of heavy metals in the environment
PublicationHoney bees collect nectar, pollen and honeydew to produce bee products. One of them is honey, which due to chemical composition and properties is considered by human as a valuable food product. When honey bees collect substrates to produce honey they can bring contaminants to the hive. The presence of xenobiotics in bee products may lower their quality and devalue their properties, and also endanger human health. Many scientists...
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Substancje antybiotyczne w miodzie pszczelim
PublicationAntybiotyki są powszechnie używane przez pszczelarzy w celu wyeliminowania chorób pszczół miodnych. Niewłaściwe ich stosowanie może powodować zanieczyszczenie produktów pszczelich, w tym miodu. Obecność ksenobiotyków w miodzie może pogarszać jego jakość, właściwości oraz stwarzać szczególne zagrożenie dla zdrowia człowieka. Powszechne stosowanie antybiotyków związane jest z poważnym skutkiem ubocznym jakim jest oporność wielolekowa,...
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The importance of the shape of the protein–water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationA single kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in the solvation shell change along with the nature of the neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water are not very different from bulk water. The local...
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The importance of the shape of the protein-water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationSingle kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in solvation shell change along with the nature of neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water is not very different from bulk water. The local values of...
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Why the solvation water around proteins is more dense than bulk water
PublicationThe main aim of this work is to propose a rational explanation of commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that geometry of the water-water hydrogen bond network within solvation layer differs from the one in bulk water and it is the effect of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the structure...
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Why the Solvation Water around Proteins Is More Dense than Bulk Water
PublicationThe main aim of this work is to propose a rational explanation of the commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that the geometry of the water–water hydrogen bond network within solvation layer differs from the one in bulk water, and it is the result of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the...
Year 2011
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Determination of antibiotic residues in honey
PublicationHoney produced by honeybees is a valuable food product. The presence of xenobiotics in honey may harm its quality and constitute a danger to human health. Antibiotics are commonly applied by beekeepers to eliminate disease among honeybees. Moreover, ubiquitous administration of antibiotics may cause bacteria to become resistant to many drugs and spread antibioticresistant strains of bacteria. Appropriate sample preparation and...
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Oznaczanie pozostałości pestycydów w organizmach padłych i spadłych pszczół - problemy analityczne
PublicationW ostatnich latach zarówno w Polsce jak i w większości krajów Unii Europejskiej obserwuje się zwiększoną śmiertelność rodzin pszczelich. Z reguły straty te obserwuje się po zimowli tych rodzin w postaci spadłych (masowo ginących) i padłych (kilka osobników) pszczół miodnych na terenie pasieczyska. Jednym z powodów zaniku pszczół w pasiece, oprócz błędów popełnionych przez pszczelarza w poprzednim sezonie wegetacji, jest nieumiejętne...
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Pesticide analysis of bee and bee product samples
PublicationBee products possess therapeutic properties and are the source of many essential trace elements,which is why they are regarded as valuable food products. Honey bees may bring to thehive numerous contaminants deposited on the plants they visit, including pesticide withoutxenobiotics. The large-scale application of pesticides in agriculture and horticulture can lead tomass mortality among bees, and the chemicals find their way into...
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Pszczoły i produkty pszczele - wskaźniki stopnia skażenia środowiska
PublicationProdukty pszczele posiadają właściwości lecznicze i są źródłem wielu biopierwiastków śladowych niezbędnych dla zdrowia ludzkiego. Dlatego też uznawane są przez człowieka za cenne produkty spożywcze. Pszczoły miodne mogą przynosić do ula wiele zanieczyszczeń osadzonych na roślinach pożytkowych. Wśród tych zanieczyszczeń ważną grupę stanowią ksenobiotyki z grupy pestycydów. Stosowane w rolnictwie środki ochrony roślin mogą być przyczyną...
Year 2010
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Charakterystyka otoczki solwatacyjnej białka przeciwdziałającego zamarzaniu wody
PublicationWiele organizmów rozwinęło oryginalne sposoby na radzenie sobie z niebezpieczeństwami związanymi z narażaniem na niskie temperatury. Istnieje np. szczególna grupa białek powstrzymujących wzrost zarodków krystalizacji wody. W budowie analizowanego tu białka wskazać można trzy powierzchnie: jedną wiążącą się do lodu oraz dwie pozostające w kontakcie z wodą w stanie ciekłym. Przedmiotem tej pracy było opisanie struktury wody sąsiadującej...
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Hydratacja domeny katalitycznej kinezyny
PublicationKinezyna należy do białek zwanych motorami molekularnymi, które są zdolne do wykonywania pracy mechanicznej. Konwencjonalna kinezyna wyposażona jest w dwie domeny motoryczne. Potrafi ona poruszać się w uporządkowany sposób przemieszczając się po szlakach wyznaczanych przez tzw. mikrotubule, które tworzone są przez białko tubulinę. Jej rola polega m.in. na transporcie białek i organelli komórkowych. Naturalnym środowiskiem działania...
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Pesticide Analysis of Bee and Bee Product Samples
PublicationBee products possess therapeutic properties and are the source of many essential trace elements,which is why they are regarded as valuable food products. Honey bees may bring to thehive numerous contaminants deposited on the plants they visit, including pesticide withoutxenobiotics. The large-scale application of pesticides in agriculture and horticulture can lead tomass mortality among bees, and the chemicals find their way into...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
Year 2008
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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
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Structural and Dynamic Properties of Water within the Solvation Layer around Various Conformations of the Glycine-based Polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighboring space around these molecules were investigated. It was found that water forms a well-defined layer—the first solvation shell—around the peptide molecule, and thickness of this layer is independent of the peptide structure and is equal to approximately 0.28 nm. Within...
Year 2005
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A new analyzer based on pellistor sensor with neural network data postprocessing for measurement of hydrocarbons in lower explosive limit range
PublicationW pracy przedstawiono rezultaty pierwszego etapu badań nad nowym typem analizatora do oznaczania stężenia wodoru i lotnych węglowodorów w zakresie dolnej granicy wybuchowości. Analizator ten zbudowano w oparciu o pojedynczy czujnik pelistorowy z układem przetwarzania danych wykorzystującym sztuczną sieć neuronową.
Year 2004
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Analizator przeznaczony do monitorowania wybuchowości mieszaniny wodoru i powietrza.
PublicationOpisano metodę pomiarów w zakresie górnej granicy wybuchowości mieszanin powietrza z wodorem. W urządzeniu zastosowano czujnik katalityczny (pelistor) do kontroli zanieczyszczenia gazów palnych, a w szczególności wodoru przez powietrze. Wykazano możliwość zastosowania w praktyce przemysłowej analizatora przeznaczonego do pomiarów ciągłych.
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Application of a catalytic combustion sensor (Pellistor) for the monitoring of the explosiveness of a hydrogen-air mixture in the upper explosive limit range
PublicationA new technique is presented for continuous measurements of hydrogen contamination by air in the upper explosive limit range. It is based on the application of a catalytic combustion sensor placed in a cell through which the tested sample passes. The air content is the function of the quantity of formed heat during catalytic combustion of hydrogen inside the sensor. There is the possibility of using the method in industrial installations...
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Nowego typu analizator z czujnikiem pelistorowym, przeznaczony do monitorowania czystości wodoru.
PublicationPrzedstawiono wyniki i wnioski wynikające ze wstępnych badań eksploatacyjnych nowego typu analizatora z czujnikiem katalitycznego spalania. Urządzenie zostało zainstalowane w EC Gdańsk jako dodatkowy analizator a jego wskazania zostały porównane ze standardowym przyrządem.