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Interactions of amphotericin B derivatives with lipid membranes - a molecular dynamics study
PublicationW pracy analizowano oddziaływanie dwóch nisko-toksycznych pochodnych amfoterycyny B (związki SAmE i PAmE) z modelami błon lipidowych. Badania wykonane zostały za pomocą dynamiki molekularnej. Modele błon oprócz fosfolipidów DMPC zawierały odpowiednio cholesterol (model błony zwierzęcej) lub ertosterol (model błony grzybowej). Analiza wyników wykazała, że obie pochodne amfoterycyny B zachowują się inaczej w błonie cholesterolowej...
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Structure of liquid gold from tight-binding driven molecular-dynamics
PublicationPraca przedstawia wyniki symulacji ciekłego złota w nadkomórce periodycznej przy użyciu stworzonego przez autorów programu komputerowego, za pomocą połączonych metod dynamiki molekularnej (MD) i ciasnego wiązania (TB). Omówiono strukturę tak symulowanej cieczy, porównując ją z dostępnymi danymi doświadczalnymi oraz wynikami innych symulacji, pod kątem radialnej i kątowej funkcji rozkładu i elektronowej gęstości stanów.A tight-binding...
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Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublicationPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
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The FMO analysis of the molecular interaction of fentanyl derivatives with the μ-opioid receptor
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Effect of Nanohydroxyapatite on Silk Fibroin–Chitosan Interactions—Molecular Dynamics Study
PublicationFibroin–chitosan composites, especially those containing nanohydroxyapatite, show potential for bone tissue regeneration. The physicochemical properties of these biocomposites depend on the compatibility between their components. In this study, the intermolecular interactions of fibroin and chitosan were analyzed using a molecular dynamics approach. Two types of systems were investigated: one containing acetic acid and the other...
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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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Molecular and structural characteristics of cod gelatin films modifiedwith EDC and TGase
PublicationCod gelatin films before and after cross-linking of gelatin with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) or transglutaminase (TGase) have been characterized by FT-IR spectroscopy and DSC analysis. For comparison, a film prepared from unmodified pig gelatin has been also analysed. The difference spectra showed that cod gelatin during the film formation involved first of all water-to-amide hydrogen bonds, and the film...
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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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Interaction of amphotericin B with phospholipids in the model membrane - molecular dynamics study.
PublicationAmfoterycyna B jest antybiotykiem używanym w leczeniu układowych infekcji grzybowych. Jej mechanizm działania polega na tworzeniu kanałów wewnątrz błon lipidowych. W przedstawianej pracy publikowane są wyniki symulacji przeprowadzonej dynamiką molekularną monomerycznej i dimerycznej formy antybiotyku wewnątrz błony lipidowej zbudowanej z cząsteczek DMPC. Wyniki te wskazują, że powinowactwo cząsteczek amfoterycyny wewnątrz dimeru...
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The structure of porous and spontaneously densified amorphous PbSiO3: a Molecular Dynamics study.
PublicationW pracy zaproponowano nową metodę numerycznego otrzymywania strukturporowatych metodą dynamiki molekularnej. Metoda polega na rozpoczęciu symulacji z ładunkami ekranowanymi i stopniowym zwiększaniu ich do pełnych ładunków jonowych. Metodę zastosowano do układu PbSiO3.
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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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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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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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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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Evidence of adaptation, niche separation and microevolution within the genus Polaromonas on Arctic and Antarctic glacial surfaces
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Recent advances in carbon-based renewable adsorbent for selective carbon dioxide capture and separation-A review
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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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Separation of surfactant functionalized single-walled carbon nanotubes via free solution electrophoresis method
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Bayesian separation algorithm of THz spectral sources applied to D-glucose monohydrate dehydration kinetics
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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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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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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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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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Determination of changes in viscosity of chitosan cosmetic preparations depending on shear rate.
Open Research DataThe rheological characteristics of chitosan were made on the basis of a viscosity measurement using a Brookfield viscometer, using LV SC4 - 25 spindles and shear rates from 0.3 to 32 s-1 (Fig. 1). Chitosan solutions at 1% concentrations in acetic acid were prepared. The samples were subjected to storage tests.
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Frontiers in Molecular Biosciences
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MOLECULAR AND CELLULAR BIOCHEMISTRY
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MOLECULAR AND CELLULAR PROBES
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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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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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CELLULAR & MOLECULAR BIOLOGY LETTERS
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CURRENT ISSUES IN MOLECULAR BIOLOGY
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CURRENT OPINION IN MOLECULAR THERAPEUTICS
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Contrast Media & Molecular Imaging
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Biochemistry and Molecular Biology Education
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CELLULAR AND MOLECULAR LIFE SCIENCES
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JOURNAL OF BIOCHEMISTRY AND MOLECULAR BIOLOGY
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EXPERT REVIEWS IN MOLECULAR MEDICINE
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Journal of Atomic and Molecular Sciences
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Gene Therapy and Molecular Biology
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Cellular and Molecular Gastroenterology and Hepatology
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Journal of Molecular and Engineering Materials
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Molecular Therapy-Nucleic Acids
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Genetic Testing and Molecular Biomarkers
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PEDIATRIC PATHOLOGY & MOLECULAR MEDICINE
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PHYSIOLOGY AND MOLECULAR BIOLOGY OF PLANTS
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EXPERT REVIEW OF MOLECULAR DIAGNOSTICS
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Advances in Cellular and Molecular Otolaryngology
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