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Search results for: MOLECULAR SEPARATIONS
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The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
PublicationPraca poświęcona jest badaniom struktury blisko i średniozasięgowej częściowo zredukowanego szkła ołowiowo-krzemianowego o stechiometrii 1Pb1PbO1SiO2 uzyskanego na drodze symulacji dynamiczno-molekularnych. Otrzymane rezultaty porównamy z danymi otrzymanymi dla szkła niemodyfikowanego (2PbO1SiO2) i całkowicie zredukowanego (2Pb1SiO2).
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Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen.
PublicationPoliczono adiabatyczne potencjały oddziaływania między jonem siarki i wodoru. Dokonano obliczeń nieadiabatycznych sprzężeń pomiędzy tymi potencjałami. Obliczenia wykazały, że należy wziąć pod uwagę niezbadany wcześniej poziom energetyczny jonu siarki aby dokładnie wyjaśnić mechanizm przechwytu ładunku.
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On the possibility of molecular recognition of taste substances studied by Gabor analysis of oscillations
PublicationBadano wpływ substancji odpowiedzialnych za wrażenia smakowe należące do czterech klas smaku (słodki, słony, gorzki i kwaśny) na charakterystyki oscylacyjne w nitrometanowym oscylatorze zawierającym kationowy surfaktant: chlorek benzylodimetylotetradecyloamoniowy. Zapropnowano nowe podejście oparte o transformację Gabora za pomocą której otrzymano widma mocy dla posczególnych układów. Wykazano, że dwuwymiarowa forma tych widm może...
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A Molecular dynamics study of the influence of chemical reduction on the structure of amorphous germania
PublicationPraca poświęcona jest badaniom struktury blisko- i średniozasięgowej redukowanego amorficznego tlenku germanu o składzie 1Ge 1GeO2 za pomocą symulacji dynamiczno-molekularnych. Symulacje MD realizowano w zespole mikrokanonicznym (NVE), z wykorzystaniem dwuciałowego potencjału oddziaływania miedzyatomowego Borna-Mayera-Hugginsa. Wyraźnie widoczna tendencja do aglomeracji neutralnych atomów Ge została porównana z tendencją do aglomeracji...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Molecular self-assembly and optical activity of chiral thionooxalamic acid esters
PublicationZsyntezowano kilka optycznie czynnych estrów dietylowych kwasu bis(tiooksamowego). Związki te, z powodu ich zdolności do tworzenia ze sobą komplementarnych cyklicznych wiązań wodorowych, są potencjalnie użytecznym materiałem budulcowym większych układów supramolekularnych. Odpowiednie układy modelowe otrzymano z optycznie czynnych 1,2-diamin, które poddano acylowaniu chlorooksooctanem etylu, a następnie otrzymane półprodukty tionowano...
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublicationThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
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Transport deficiency is the molecular basis of Candida albicans resistance to antifungal oligopeptides
Publication(FMDP), an inhibitor of glucosamine-6-phosphate synthase, exhibited growth inhibitory activity against Candida albicans, with minimal inhibitory concentration values in the 0.05–50 mg/L range. Uptake by the peptide permeases was found to be the main factor limiting an anticandidal activity of these compounds. Di- and tripeptide containing FMDP (F2 and F3) were transported by Ptr2p/Ptr22p peptide transporters (PTR) and FMDP-containing...
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Interactions of positrons with atoms and molecules
PublicationThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Nanofiltration-Assisted Concentration Processes of Phenolic Fractions and Carotenoids from Natural Food Matrices
PublicationIn new food formulations, carotenoids and phenolic compounds are likely to be the most sought after food ingredients according to their bioactivity, nutraceutical, nutritional value, and compatibility properties once incorporated into food formulations. Such solutes are naturally present in many plant-based sources, and some portions are directly consumed when enriching food products and formulations; however, some portions, which...
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Bayesian separation algorithm of THz spectral sources applied to D-glucose monohydrate dehydration kinetics
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Evidence of adaptation, niche separation and microevolution within the genus Polaromonas on Arctic and Antarctic glacial surfaces
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Separation of surfactant functionalized single-walled carbon nanotubes via free solution electrophoresis method
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Evolutionary sets of safe ship trajectories with speed reduction manoeuvres within traffic separation schemes
PublicationIn the previous paper the author presented the evolutionary ship trajectory planning method designed to support Traffic Separation Schemes (TSS). This time the extensions of this method are described which allow to combine evolutionary trajectory planning with speed reduction manoeuvres. On TSS regions with higher than usual density of traffic and smaller distances between ships, the course alterations alone are not always sufficient...
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Application of chiral chromatography for enantiomeric separation of currently used pesticides from various chemical groups
PublicationChiral pesticides account for more than 25 % of currently used pesticides and this ratio is still increasing. According to the number of chiral centers in the structure, a pesticide may consist of two or multiple enantiomers or stereoisomers. Studies into the stereoselective behaviour of pesticides started in the early 1990s and most research efforts focused on understanding the environmental fate and effects of these pesticides....
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A research on the optimal conditions for separation and identyfication of the components from the Droseraceae extracts by column liquid chromatography
PublicationThe isolation of the components with anticipated biological properties i.e. antimicrobial, fungicidal, antioxidant and perhaps anticancer activity is for many years a one of the biggest issues of modern separation science. Their obtaining based on the isolation of the components with the biological activity from in vitro cultured plants by extraction techniques is often more difficult than their production by the chemical synthesis.The...
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A Fast Method of Separation of the Noisy Background from the Head-Cross Section in the Sequence of MRI Scans
PublicationThe paper presents a new method of removing the noisy background from the sequence of magnetic resonance imaging (MRl) scans. The sequence of scans is required in order to monitor a passage of a contrast agent through the brain tissue. The scans contain the noisy head-cross data and also the noisy background data. The latter has to be removed and excluded from a further analysis. It is achieved by applying some basic morphological...
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High-performance liquid chromatography in group-type separation and technical or process analytics of petroleum products
PublicationW pracy dokonano przeglądu i poddano krytycznej ocenie metody oznaczania składu grupowego produktów naftowych o różnej lotności, zarówno metody znormalizowane, jak i opisane w literaturze naukowej. W zdecydowanej większości są to metody wykorzystujące technikę chromatografii cieczowej w układzie faz normalnych (NP-HPLC). Na podstawie danych z literatury oraz własnych studiów i badań należy stwierdzić, że im wyższy zakres temperatury...
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Studies on selectivity of hydrocarbon group type separation of petroleum vacuum distillates and base oils by HPLC.
PublicationW pracy przedstawiono wyniki badań nad doborem selektywnego chromatograficznego układu HPLC, umożliwiającego rozdzielenie grupowe produktów naftowych otrzymanych z destylacji próżniowej ropy naftowej, w tym, mineralnych olejów bazowych. Stwierdzono, że konieczny układ chromatograficzny wymaga wykorzystania dwóch kolumn wypełnionych żelem krzemionkowym ze związanymi grupami nitrofenopropylowymi, połączonych szeregowo z dwiema...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublicationThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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Effectiveness of toluene separation from gas phase using supported ammonium ionic liquid membrane
PublicationAmmonium ionic liquids (ILs) are relatively cheap in synthesis and environmentally benign and despite that they have been very rarely used in gas separation. In this research we used several ammonium ILs as liquid membranes for removal of residual toluene from gas phase. Ionic liquids used in this study were composed of bis(trifluoromethylsulfonyl)imide anion [Tf2N] and trimethylbutylammonium [N1114], trietylbutylammonium [N2224],...
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Towards large-scale application of nanoporous materials in membranes for separation of energy-relevant gas mixtures
PublicationMembranes containing nanoporous materials (such as zeolites, metal–organic materials and 2D materials such as graphene derivatives) may allow more efficient separation of gas mixtures relevant to emerging energy technologies. For example, such membranes could be applied in the separation of gases containing mixtures of carbon dioxide (CO2) and hydrogen (H2). However, these membranes are currently at a relatively low technology...
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Development of nanoscale morphology and role of viscoelastic phase separation on the properties of epoxy/recycled polyurethane blends
PublicationA novel and cost-effective approach towards the modification of epoxy matrix has been developed using recycled polyurethane for the first time without sacrificing any of the intrinsic properties of the resin. Polyurethane, recycled from waste foam by glycolysis process (RPU), was found to be very effective in improving the properties of the thermosetting resin based on Diglycidyl ether of bisphenol-A (DGEBA). The effect of the...
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Influence of separation gap on the response of colliding models of steel structures under seismic and paraseismic excitations
PublicationAs a result of high urbanization, the need to erect closely-spaced buildings forces designers to consider collisions between structures taking place during ground motions. Experimental and numerical studies have confirmed that such collisions (often referred to as structural pounding) may cause serious damage to the structural elements and even lead to total collapse of colliding structures. The main reason of earthquake-induced...
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Recent advances in carbon-based renewable adsorbent for selective carbon dioxide capture and separation-A review
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Action of an Antiserum to a-Tocoquinone on Photosystem II-Particle Preparations of N icotiana tabacum
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Biologically Active Preparations from the Leaves of Wild Plant Species of the Genus Rubus
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Identification and molecular modeling of a novel lipase from an Antarctic soil metagenomic library.
PublicationIn this work, we present the construction of a metagenomic library in Escherichia coli using pUC19 vector and environmental DNA directly isolated from Antarctic topsoil and screened for lipolytic enzymes. The screening on agar supplemented with olive oil and rhodamine B revealed one clone with lipolytic activity (Lip1) out of 11,000 E. coli clones. This clone harbored a plasmid, pLip1, which has an insert of 4722 bp that has been...
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NK1 receptor binding of a few low molecular weight 3,5-bistrifluoromethylbenzene derivatives
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Structural Insights into σ1 Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations
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Molecular Diagnosis of COVID-19 Sudden and Unexplained Deaths: The Insidious Face of the Pandemic
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Molecular Characterization of Growth Hormone-producing Tumors in the GC Rat Model of Acromegaly
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Dependence of the heterosis effect on genetic distance, determined using various molecular markers
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Synthesis, biological activity and molecular modelling studies of tricyclic alkylimidazo-, pyrimido- and diazepinopurinediones
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Depression as is Seen by Molecular Spectroscopy. Phospholipid- Protein Balance in Affective Disorders and Dementia
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Bifunctional catalyst based on molecular structure: Spherical mesoporous TiO2 and gCN for photocatalysis
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Molecular dynamics study of amyloid formation of two Abl-SH3 domain peptides
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Investigation of Protein Folding by Coarse-Grained Molecular Dynamics with the UNRES Force Field
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Molecular dynamics study of the influence of calcium ions on the conformation of gelsolin S2 domain
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Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Effects of surface nonuniformity and molecular association on mechanism of butanol adsorption from solution
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Molecular dynamics insights into protein‐glycosaminoglycan systems from microsecond‐scale simulations
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Role of Glycosaminoglycans in Procathepsin B Maturation: Molecular Mechanism Elucidated by a Computational Study
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Interaction of amphotericin B and its selected derivatives with membranes: molecular modeling studies
PublicationJest to praca przeglądowa obejmująca krytyczną analizę danych dotyczących oddziaływania amfoterycyny B (AmB) i jej wybranych, mniej toksycznych pochodnych, z błonami lipidowymi. Amfoterycyna B jest antybiotykiem przeciwgrzybowym ale ze względu na jej toksyczność trwają prace nad modyfikacjami chemicznymi tego związku. Celem molekularnym dla tego antybiotyku jest błona lipidowa i dlatego różnicowe powinowactwo AmB i jej pochodnych...
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Early stage of critical clusters growth in phenomenological and Molecular Dynamic simulation models
PublicationW artykule opisano wzrost klastrów krytycznych w ramach klasycznego podejścia fenomenologicznego oraz dynamiczno-molekularnego (MD). Została wyprowadzona nowa formuła opisujaca liczbę klastrów krytycznych. Sformułowano równania opisujace wczesne etapy wzrostu kropli o rozmiarach krytycznych. Opisano wyniki symulacji dynamiczno-molekularnych powstawania klastrów w jednorodnej parze przesyconej oraz podano czasowe zmiany rozkładu...
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Measurements of inelastic electron scattering from molecular oxygen at high scattering angles
PublicationBadano procesy wzbudzenia oscylacyjnego poziomów v = 1-9 stanu podstawowego X3 sigma g oraz v=0 stanu wzbudzonego a1 delta g cząsteczki tlenu dla energii 10eV w przedziale kąta rozproszenia od 90 do 180 st. Dla pomiaru v=1 stanu X3 sigma g wyznaczono różniczkowy przekrój czynny na wzbudzenie. W pomiarach wykorzystano podwójny hemisferyczny spektrometr elektrostatyczny wykorzystujący nowozaprojektowane źródło lokalnego pola magnetycznego.
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Molecular typing of clinical isolates of Escherichia coli by a new PCR MP method
PublicationTypowanie epidemiologiczne bakterii jest rutynową procedurą stosowaną w badaniach zakażeń szpitalnych i wymaga stosowania odpowiednich metod o wysokim potencjale różnicującym. Przedstawiliśmy możliwości nowej techniki PCR MP w różnicowaniu szczepów E. coli. Rezultaty zostały porównane z wynikami uzyskanymi metodą PFGE.