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Search results for: MOLECULAR UMBRELLAS
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Pharmacological Profile and Molecular Modeling of Cyclic Opioid Analogues Incorporating Various Phenylalanine Derivatives
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Measurements of differential cross sections for elastic electron scattering in the backward direction by molecular oxygen.
PublicationZmierzono różniczkowe przekroje czynne na rozproszenie sprężyste elektronów na cząsteczkach tlenu w zakresie kątów rozproszenia 100-180 st., dla wybranych energii padających elektronów w przedziale 7-20eV. Do pomiarów wykorzystano metodę lokalnego pola magnetycznego.
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Molecular aspects of biogenesis of Escherichia coli Dr Fimbriae: characterization of DraB-DraE complexes
PublicationHemaglutynina Dr uropatogennych szczepów Escherichia coli jest fimbrialnym homopolimerem zbudowanym z podjednostek białkowych DraE kodowanych przez operon dra. Operon dra zawiera geny draB i draC, kodujące białka homologiczne do białek (białko opiekuńcze-białko kanałotwórcze) zaangażowanych w procesie biogenezy struktur polimerycznych eksprymowanych powierzchniowo. Białko DraB jest jednym z białek periplazmatycznych, należącym...
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Molecular characteristics of community-associated methicillin-resistant Staphylococcus aureus strains for clinical medicine
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A Proposed Molecular Mechanism of High-Dose Vitamin D3 Supplementation in Prevention and Treatment of Preeclampsia
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Expression of molecular equivalent of hypothalamic–pituitary–adrenal axis in adult retinal pigment epithelium
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Developmental competence of mammalian oocytes-insights into molecular research and the promise of microfluidic technology: a review
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Chitosan-Based Membranes as Gentamicin Carriers for Biomedical Applications — Influence of Chitosan Molecular Weight
PublicationOver the past decade, much attention has been paid to chitosan as a potential drug carrier because of its non-toxicity, biocompatibility, biodegradability and antibacterial properties. The effect of various chitosan characteristics on its ability to carry different antibiotics is discussed in the literature. In this work, we evaluated the influence of the different molecular weights of this polymer on its potential as an antibacterial...
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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublicationHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
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Chiral Molecular Cages Based on Cyclotriveratrylene and Sucrose Units Connected with p ‐Phenylene Linkers
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THE EFFECT OF DIFFERENT MOLECULAR WEIGHTS OF CHITOSAN ON THE YIELD, QUALITY, AND HEALTH-PROMOTING PROPERTIES OF STRAWBERRIES
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Molecular identification and genotyping of Staphylococci: genus, species, strains, colnes, lineages, and interspecies exchanges
PublicationStaphylococci are increasingly recognized as etiological agents of many opportunistic human and animal infections, emphasizing the need for a rapid and accurate identification, even to a genotypical level of these bacteria. In the recent years, there has been a significant progress in typing and phylogenetic study of Staphylococcus species. Here, we describe molecular methods used in taxonomy as well as staphylococci characterization....
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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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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublicationWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublicationAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublicationAmphotericin B (AmB) is an effective but very toxic antifungal antibiotic. In our laboratory a series of AmB derivatives of improved selectivity of action was synthesized and tested. To understand molecular basis of this improvement, comparative conformational studies of amphotericin B and its two more selectivederivatives were carried out in an aqueous solution and in a lipid membrane. These molecular simulation studies revealed...
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Low-energy electron scattering from molecular hydrogen: Excitation of the X1Σg+ to b3Σu+ transition
PublicationWe present time-of-flight differential cross-section measurements and convergent close-coupling calculations of differential cross sections for the electron-impact excitation of the X 1 g + → b 3 u + transition in molecular hydrogen. A part of this work was recently published [M. Zawadzki et al., Phys. Rev. A 97, 050702(R) (2018)]. In this work, agreement between theory and experiment is excellent overall, and marks a transition...
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Autofagia: mechanizm molekularny, apoptoza i nowotwory = Autophagy: molecular mechanism, apoptosis and cancer
PublicationW pracy omówiono molekularny mechanizm autofagii oraz najważniejsze szlaki sygnałowe uczestniczące w regulacji przebiegu tego procesu w komórkach nowotworowych. Omówiona została również dwojaka rola autofagii w procesie nowotworzenia oraz skutki zarówno indukcji, jak i inhibicji autofagii w terapii przeciwnowotworowej
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Molecular basis and quantitative assessment of TRF1 and TRF2 protein interactions with TIN2 and Apollo peptides
PublicationShelterin is a six-protein complex (TRF1, TRF2, POT1, RAP1, TIN2, and TPP1) that also functions in smaller subsets in regulation and protection of human telomeres. Two closely related proteins, TRF1 and TRF2, make high-affinity contact directly with double-stranded telomeric DNA and serve as a molecular platform. Protein TIN2 binds to TRF1 and TRF2 dimer-forming domains, whereas Apollo makes interaction only with TRF2. To elucidate...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Nanomechanical Properties of Metallic fcc Nanorods from Molecular Simulations with the Sutton-Chen Potential
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublicationInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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TIME-OF-FLIGHT DIFFERENTIAL ELECTRON SCATTERING FROM MOLECULAR TARGETS: BENCHMARK CROSS SECTIONS
PublicationWe report time-of-flight differential cross section (DCS) measurements for the electron impact excitation transition in H2. In this work, agreement between available theory and experiment is excellent overall, and marks a transition in electron molecule scattering where differential scattering of excitation is found to be in such precise agreement. We also prove that the newly built apparatus can be used for accurate measurement...
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Assessment of Sewage Molecular Markers: Linear Alkylbenzenes in Sediments of an Industrialized Region in Peninsular Malaysia
PublicationIn this study, the use of linear alkylbenzenes (LABs) was employed to pinpoint the sources of human activity that cause detrimental impacts on the coastal environment and river ecosystems. LABs were detected using GC–MS in sediment samples assembled from Kim Kim River (KKR) and the Port Dickson coast (PDC). To assess the significance of variations in the distribution and concentrations of LABs across the sampling sites, this study...
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Beata Krawczyk dr hab.
PeopleBeata Krawczyk, PhD, Professor Academic degrees, education, qualifications: B. Krawczyk earned his master degree in Biology at the University of Gdansk, Biology Faculty, in 1986, and her PhD in Molecular Biology at the University of Gdansk, Biology Faculty, in 1996. Postdoctoral degree (habilitation) in biological sciences in the discipline biology, Faculty of Natural Sciences, University of Szczecin, Szczecin, in 2009. In 2012...
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Intelligent Systems in Molecular Biology
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DNA Computing and Molecular Programming (International Meeting on DNA Computing and Molecular Programming)
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Electron Elastic Collisions with C3F6 Molecule
PublicationObliczono różniczkowy i scałkowany przekrój czynny na zderzenia elektronu z molekułą C3F6 w zakresie średnich i wysokich energii (50-1000eV). Obliczenia wykonano stosując metodę atomów niezależnych. Stwierdzono dobrą zgodność z wynikami oszacowanymi na podstawie eksperymentu.
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The 41Σ+ electronic state of LiCs molecule
PublicationThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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Long-range, water-mediated interaction between a moderately active antifreeze protein molecule and the surface of ice
PublicationUsing molecular dynamics simulations, we show that a molecule of moderately active antifreeze protein (type III AFP, QAE HPLC-12 isoform) is able to interact with ice in an indirect manner. This interaction occurs between the ice binding site (IBS) of the AFP III molecule and the surface of ice, and it is mediated by liquid water which separates these surfaces. As a result, the AFP III molecule positions itself at a specific orientation...
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Adiabatic potential energy curves of the KRb molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Transition dipole moment functions of the KRb molecule
Open Research DataElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Permanent dipole moment functions of the KRb molecule
Open Research DataElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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Quantum correlations in one-dimensional Wigner molecules
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Sanguiins—Promising Molecules with Broad Biological Potential
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Electron collisions with boron trichloride (BCl3) molecules
PublicationPrzedstawiono wyniki pomiarów absolutnych, całkowitych przekrojów czynnych na rozpraszanie elektronów na drobinach BCl3. Pomiary przeprowadzono w zakresie energii 0.3 - 370eV. Otrzymane wyniki porównano z dostępnymi cząstkowymi przekrojami czynnymi (tj. sprężystym, jonizacyjnym. Przedyskutowano rolę peryferyjnych atomów molekuły, zestawiając wyniki pomiarów całkowitych przekrojów czynnych dla drobin BCl3 i BF3.
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Electron scattering by sulfur tetrafluoride (SF4) molecules
PublicationZmierzono absolutny, całkowity przekrój czynny na rozpraszanie elektronów na drobinach SF4 w zakresie energii 0.1-370 eV. Wyniki porównano z oszacowaniami przeprowadzonymi wcześniej w oparciu o cząstkowe, tj. sprężyste i jonizacyjne przekroje czynne dla SF4. Otrzymane charakterystyki dla drobiny SF4 zestawiono z wynikami uzyskanymi dla drobin SFn (n=1,2,6)
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Electron scattering from C4H6 and C4F6 molecules.
PublicationZmierzono całkowity przekrój czynny (TCS) na zderzenie elektronów z izomerami C4H6 i z drobiną C4F6. Pomiary przeprowadzono w oparciu o liniową metodę transmisyjną. Dla izomerów C4H6 stwierdzono różnice w kształcie i wielkości TCS w obszarze niskich energii. Wskazano na efekt fluoryzacji.
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Applications of water molecules for analysis of macromolecule properties
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Scattering of electron from hydride molecules: PH3.
PublicationArtykuł prezentuje zmierzone całkowite przekroje czynne na rozpraszanie elektronów dla PH3 w zakresie energii 0.5-370eV. Wyniki otrzymane za pomocą metody transmisyjnej zostały porównane z dostępnymi danymi doświadczalnymi i teoretycznymi. Przeprowadzono również analizę zachowania się całkowitego przekroju czynnego w funkcji energii dla drobin izoelektronowych zawierających wodór i atomy pierwiastków z trzeciego okresu (SiH4, PH3,H2S,...
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Electron collisions with trifluorides: BF3 and PF3 molecules.
PublicationArtykuł prezentuje zmierzone metodą transmisyjną całkowite przekroje czynne na rozpraszanie elektronów na płaskich drobinach BF3 i piramidalnych cząstkach PF3 w zakresie energii 0.5-370eV. Otrzymane wyniki zostały porównane z dostępnymi cząstkowymi przekrojami czynnymi (tj. sprężystym, jonizacyjnym). Zaprezentowane całkowite przekroje czynne porównano także ze sobą aby zbadać wpływ geometrii drobiny na wartość i kształt całkowitego...
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Electron collisions with nitrogen trifluoride (NF3) molecules.
PublicationArtykuł prezentuje zmierzone całkowite przekroje czynne oraz obliczone sprężyste i jonizacyjne przekroje czynne na rozpraszanie elektronów na drobinach fluorku azotu (NF3) dla niskich i średnich energii zderzenia. Wyniki porównano z dostępnymi cząstkowymi przekrojami czynnymi. W celu zbadania wpływu podstawienia atomów fluoru w miejsce atomów wodoru porównano całkowite przekroje czynne dla NF3 i NH3 (efekt fluorowania).
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Molecularly imprinted polymers for the detection of volatile biomarkers
PublicationIn the field of cancer detection, the development of affordable, quick, and user-friendly sensors capable of detecting various cancer biomarkers, including those for lung cancer (LC), holds utmost significance. Sensors are expected to play a crucial role in the early-stage diagnosis of various diseases. Among the range of options, sensors emerge as particularly appealing for the diagnosis of various diseases, owing to their cost-effectiveness,...
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Superhalogen oxidizers capable of ionizing water molecules
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Ionization and fragmentation of furan molecules by electron collisions
PublicationCation mass spectra obtained by electron impact were measured to investigate the ionization and ionic fragmentation of furan, C4H4O, molecules in the gas phase. The most abundant cations, with comparable intensities in the mass spectra, were the parent, C4H4O+, cation (68 amu) and the C3H3+ fragment (39 amu). The appearance energies of most of the observed ionic fragments were determined and the possible fragmentation processes...
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Electron collision with B(CD3)3 molecules
PublicationArtykuł prezentuje całkowite przekroje czynne na rozpraszanie elektronów na drobinach B(CD3)3 zmierzone dla niskich i średnich energii zderzenia. Wyniki porównano z elastycznymi i jonizacyjnymi przekrojami czynnymi obliczonymi dla drobiny B(CD3)3 dla średnich energii zderzenia. Porównano i przedyskutowano przekroje czynne dla drobin zawierających bor.
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Dissociative photo-double-ionization of the isoxazole molecules
PublicationThe five-membered heterocyclic rings are incorporated into a wide variety of structures that play a vital role in many biochemical processes. In particular, the isoxazole molecule appears in many bioactive compounds due to its unique ring structure that consists of one oxygen atom and one nitrogen atom at adjacent positions. The unique atomic composition and bond arrangement of isoxazole imply its specific electronic properties...
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Synthesis and polymerisation techniques of molecularly imprinted polymers
PublicationMolecularly Imprinted Polymers (MIPs) are materials that has been processed using the molecular imprinting technique which permit to obtain well-defined three-dimensional cavities, with affinity to a template molecule, in the polymer matrix. Technology involves three strategies, i.e., covalent, non-covalent and semi-covalent approach, but the most popular is non-covalent approach. The most important components for the synthesis...
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Roadmap on dynamics of molecules and clusters in the gas phase
PublicationThis roadmap article highlights recent advances, challenges and future prospects in studies of the dynamics of molecules and clusters in the gas phase. It comprises nineteen contributions by scientists with leading expertise in complementary experimental and theoretical techniques to probe the dynamics on timescales spanning twenty orders of magnitudes, from attoseconds to minutes and beyond, and for systems ranging in complexity...
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Isolation and molecular characterization of Fowl adenovirus strains in Black grouse: First reported case in Poland
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