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Search results for: MOLECULAR EPIDEMIOLOGY
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Triticale extrudates – Changes of macrostructure, mechanical properties and molecular water dynamics during hydration
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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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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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublicationHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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Influence of proton irradiation on the magnetic properties of two-dimensional Ni(II) molecular magnet
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Proteomic-Biostatistic Integrated Approach for Finding the Underlying Molecular Determinants of Hypertension in Human Plasma
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Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublicationOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
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Molecular characterization of a cryptic plasmid from the psychrotrophic antarctic bacterium Pseudoalteromonas sp. 643A
PublicationW ostatnich latach znacznie wzrosło zainteresowanie organizmami zimnolubnymi, głównie z powodu ich enzymów o biotechnologicznym znaczeniu. Jednak, aby wydajnie produkować takie enzymy w skali przemysłowej użyteczne jest stworzenie rekombinantowych systemów ekspresyjnych, które pozwolą na ich opłacalną produkcję. W osiągnięciu tego celu mogą pomóc odpowiednie wektory, konstruowane na bazie plazmidów pozyskiwanych z bakterii psychrofilnych/psychrotrofowych....
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Conformation Properties, Chiroptical Spectra, and Molecular Self-Assembly of 2,3-Piperazinodiones and Their Dithiono Analogues
PublicationRodzina chiralnych cyklicznych oksamidów została otrzymana przez kondensację optycznie czynnych 1,2-diamin ze szczawianem dietylu. Tionowanie produktów odczynnikiem Lawessona doprowadziło do chiralnych 2,3-dipiperazynodionów. Geometrie cząsteczkowe badano z użyciem obliczeń kwantowo-mechanicznych DFT i porównano z wynikami analizy krystalograficznej. Sześcioczłonowy pierścień heterocykliczny przyjmuje konformację półkrzesłową,...
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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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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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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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Mechanisms of Plant Natural Immunity and the Role of Selected Oxylipins as Molecular Mediators in Plant Protection
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Cisplatin filled multiwalled carbon nanotubes – a novel molecular hybrid of anticancer drug container
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Pharmacological Profile and Molecular Modeling of Cyclic Opioid Analogues Incorporating Various Phenylalanine Derivatives
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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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Insights into interplay of immunopathophysiological events and molecular mechanistic cascades in psoriasis and its associated comorbidities
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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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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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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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Nanomechanical Properties of Metallic fcc Nanorods from Molecular Simulations with the Sutton-Chen Potential
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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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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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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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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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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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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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Applications of water molecules for analysis of macromolecule properties
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Quantum correlations in one-dimensional Wigner molecules
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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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Superhalogen oxidizers capable of ionizing water molecules
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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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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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Sanguiins—Promising Molecules with Broad Biological Potential
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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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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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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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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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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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Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublicationDuring previous years, many studies on synthesis, as well as on anti-tumor, anti-inflammatory and anti-bacterial activities of the pyrazole derivatives have been described. Certain pyrazole derivatives exhibit important pharmacological activities and have proved to be useful template in drug research. Considering importance of pyrazole template, in current work the series of novel inhibitors were designed by replacing central...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublicationSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublicationA series of novel N-acyl-4-chloro-5-methyl-2-(R1-methylthio)benzenesulfonamides 18–47 have been synthesized by the reaction of N-[4-chloro-5-methyl-2-(R1-methylthio) benzenesulfonyl]cyanamide potassium salts with appropriate carboxylic acids. Some of them showed anticancer activity toward the human cancer cell lines MCF-7, HCT-116 and HeLa, with the growth percentages (GPs) in the range from 7% to 46%. Quantitative structure-activity relationship...