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Binary-Encounter Model for Direct Ionization of Molecules by Positron-Impact
PublicationWe introduce two models for the computation of direct ionization cross sections by positron impact over a wide range of collision energies. The models are based on the binary-encounter-Bethe model and take into account an extension of the Wannier theory. The cross sections computed with these models show good agreement with experimental data. The extensions improve the agreement between theory and experiment for collision energies...
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Molecularly imprinted polymers applied in capillary electrochromatography and electrophoresis techniques
PublicationMolecularly imprinted polymers (MIPs) are synthetic materials with predetermined selectivity for a particular analyte or group of structure-linked chemicals which make them an ideal separation component. The process of developing and applying new types of MIPs in the field of environmental analytical chemistry has been broadly discussedi n many scientific studies in recent years. The use of new types of MIP sorbents as unique sorption...
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COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY A-MOLECULAR & INTEGRATIVE PHYSIOLOGY
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EUROPEAN JOURNAL OF NUCLEAR MEDICINE AND MOLECULAR IMAGING
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QUARTERLY JOURNAL OF NUCLEAR MEDICINE AND MOLECULAR IMAGING
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American Journal of Nuclear Medicine and Molecular Imaging
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Wiley Interdisciplinary Reviews-Computational Molecular Science
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Asia-Pacific Journal of Molecular Biology and Biotechnology
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Cold Spring Harbor Molecular Case Studies
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PROGRESS IN NUCLEIC ACID RESEARCH AND MOLECULAR BIOLOGY
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AMERICAN JOURNAL OF RESPIRATORY CELL AND MOLECULAR BIOLOGY
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Physical Review A - Atomic, Molecular, and Optical Physics
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MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS
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QUARTERLY JOURNAL OF NUCLEAR MEDICINE AND MOLECULAR IMAGING
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Characterization of the interactions between human high-molecular-mass kininogen and cell wall proteins of pathogenic yeasts, Candida tropicalis
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part II: studies in the SDS micelle
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Morphological and molecular genetic diversity analysis using SSR markers in Jackfruit (Artocarpus heterophyllus Lam.) genotypes for pulp colour
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Influence of bulky 3,3′-diphenylalanine enantiomers replacing position 2 of AVP analogues on their conformations: NMR and molecular modeling studies
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How the configurational changes influence on molecular characteristics. The alkyl 3-azido-2,3-dideoxy-D-hexopyranosides - Theoretical approach
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Molecular Heteroconjugation Equilibria in (n-Butylamine + Acetic Acid) Systems in Binary (Dimethyl Sulfoxide + 1,4-Dioxane) Solvent Mixtures
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublicationDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Molecular heteroconjugation equilibria in (n-butylamine + acetic acid) systems in binary (dimethyl sulfoxide + 1,4-dioxane) solvent mixtures
PublicationWyznaczono stałe kwasowe Ka(HA), Ka(BH+) oraz stałe równowagi KAHA-, KBHE+ i KAHB, w układach (n-butyloamina + kwas octowy) bez przeniesienia protonu w binarnych mieszaninach rozpuszczalników (DMSO + 1,4-dioksan). Wartości stałych wyznaczono z wykorzystaniem metody miareczkowania potencjometrycznego przy stałej sile jonowej. Stwierdzono, iż stałe heterokoniugacji molekularnej w badanych mieszaninach rozpuszczalników są liniowo...
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Co-crystals of iodopentafluorobenzene with nitrogen donors: 2-D molecular assemblies through halogen bonding and aryl-perfluoroaryl interactions
PublicationWspółkrystalizacja pentafluorojodobenzenu z metylowymi pochodnymi pirydyny prowadzi do powstania heterodimerów stabilizowanych wiązaniem halogenowym C-I...N, które organizują się w dwuwymiarowe struktury typu brick-wall, utrzymywane oddziaływaniami pi-pi pomiędzy jednostkami arylowymi i perfluoroarylowymi.
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The impact of training and neurotrophins on functional recovery after spinal cord transection: cellular and molecular mechanisms contributing to motor improvement
PublicationBeneficial effects of locomotor training on the functional recovery after complete transection of the spinal cord indicate that in chronic spinal animals spontaneous recovery processes are enhanced and shaped by the training. The mechanisms of that use-dependent improvement are still not fully understood. This review tackles three aspects of this issue: (1) neurochemical attributes of functional improvement...
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Molecular structures and supramolecular architectures of two chromogenic 13-membered azobenzocrown ethers with a peripheral hydroxyl group in the benzene ring.
PublicationOkreślono strukturę krystaliczną dwóch pochodnych 13-członowego eteru azobenzokoronowego z peryferyjną grupą hydroksylową, metodą analizy rentgenostrukturalnej monokryształów. W stanie stałym 13-członowy eter azobenzokoronowy zawierający grupę OH jako podstawnik w pierścieniu aromatycznym w pozycji para do grupy azowej występuje w formie chinono-hydrazonu. Forma ta stabilizowana jest przez silne wewnątrzcząsteczkowe wiązanie wodorowe....
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Molecular modeling of Gram-positive bacteria peptidoglycan layer, selected glycopeptide antibiotics and vancomycin derivatives modified with sugar moieties
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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Molecular and structural basis of inner core lipopolysaccharide alterations in Escherichia coli: incorporation of glucuronic acid and phosphoethanolamine in the heptose region.
PublicationIt is well established that lipopolysaccharide (LPS) often carries nonstoichiometric substitutions in lipid A and in the inner core. In this work, the molecular basis of inner core alterations and their physiological significance are addressed. A new inner core modification of LPS is described, which arises due to the addition of glucuronic acid on the third heptose with a concomitant loss of phosphate on the second heptose. This...
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THE EFFECTS OF APPLYING CHITOSAN OF DIFFERENT MOLECULAR WEIGHTS ON THE GROWTH AND QUALITY OF KAMCHATKA BERRIES (LONICERA CAERULEA L.): PART 1
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Update on the molecular pathogenesis and clinical treatment of Mantle Cell Lymphoma (MCL): minutes of the 9th European MCL Network conference
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Synthesis and reactivity of 2,2,4,4-Tetrakis(tri-tertbutoxysilane-thiolato)-1,3,2,4-dithiadistannetane - crystal and molecular structures of two polymorphic forms
PublicationTytułowy związek [Sn(μ-S){SSi(OtBu)3}2]2 (1), zawierający dwa, 4-koordynacyjne atomy cyny, krystalizuje w dwóch odmianach polimorficznych. Forma ortorombowa-1a, została otrzymana w reakcji (tBuO)3SiSH i Et3N z SnCl2, podczas gdy forma trójskośna-1b, w reakcji z SnCl4 jako substratem. Struktura krystaliczna i cząsteczkowa obydwu odmian polimorficznych została wyznaczona przez badania metodą Rentgenowskiej Analizy Strukturalnej,...
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Nickel(II) tri-tert-butoxysilanethiolates with N-heterocyclic bases as additional ligands: Synthesis, molecular structure and spectral studies
PublicationW publikacji przedstawiono metodę syntezy trzech kompleksów silanotiolanowych z takimi N-heterocyklicznymi zasadami jak: pirydyna, 2-metylopirydyna i 3,5-dimetylopirydyna. Dla tych kompleksów przeprowadzono badania X-Ray, analizy elementarnej. Przy pomocy rentgenowskiej analizy strukturalnej wykazano różną koordynację atomu centralnego - niklu.
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublicationThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
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A comparative study of the molecular lipophilicity indices of vitamins A and E, and of some precursors of vitamin A, estimated by HPLC and by different computation methods
PublicationIndeksy lipofilowości witamin A i E oraz wybranych prekursorów witaminy A zostały obliczone na podstawie wyników badań z wykorzystaniem wysokosprawnej chromatografii cieczowej z odwróconym układem faz (RPHPLC) i kolumn chromatograficznych typu C-8 i C-18.Uzyskano doskonałe współczynniki korelacji (>0,9999) dla wyników uzyskanych dla tych dwóch typów kolumn chromatograficznych.
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublicationMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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A dipole-driven path for electron and positron attachments to gas-phase uracil and pyrimidine molecules: a quantum scattering analysis
PublicationElectron and positron scattering processes in the gas-phase are analysed for uracil and pyrimidine molecules using a multichannel quantum approach at energies close to threshold. The special effects on the scattering dynamics induced by the large dipole moments in both molecules on the spatial features of the continuum leptonic wavefunctions are here linked to the possible bound states of the Rydberg-like molecular anions or ‘positroned’...
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On the new possibility of applying oscillating liquid membrane systems for melecular recognition substances responsible for taste.
PublicationSugerowano wczesniej, że układy osylacyjne z membraną ciekłą mogą być uzyte do opracowania sensora smaku. zbadano wpływ substancji odpowiedzialnych za smak należacych do czterech klas samku na charakterystyki osylacyjne oscylatora z mambrana ciekłą i kationowym surfaktantem chlorkiem benzylodimetylotetradecyloamonionowym. Wykazano,że niezaleznie od natury rozpuszczalnika organicznego w membranie ciekłej charkterystyki oscylacyjne...
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Determination of LFER descriptors of 30 cations of ionic lquids - progress in understanding their molercular interaction potentials
PublicationW celu zrozumienia interakcji molekularnych trzydziestu kationów cieczy jonowych, zastosowano powszechnie znaną koncepcję liniowej zależności energii swobodnej (LFER). Deskryptory LFER dla nadmiarowej refrakcji molowej i objętości molowej, zostały obliczone in silico, natomiast kwasowość i zasadowość wiązań wodorowych, i polaryzowalność/dipoloarność kationów cieczy jonowych zostały oznaczone eksperymentalnie za pomocą wysokosprawnej...
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Molecular biology
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Molecular biology
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Enzymatic cross-linking of β-lactoglobulin in solution and at air–water interface: Structural constraints
PublicationEffective and controlled use of cross-linking enzymes in structure engineering of food systems depends on characterization of the favorable conditions for enzyme-substrate complex and the limiting factors for the desired modification. In this respect, we analyzed the susceptibility of bovine β-lactoglobulin (BLG) to enzymatic cross-linking by Trichoderma reesei tyrosinase (TrTyr) and transglutaminase (TG). Changes in BLG molecular...
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Water Behavior Near the Lipid Bilayer
PublicationIn this chapter, we focus on the dynamics of water molecules situated in the vicinity of a phospholipid bilayer. Using a molecular dynamics simulation method, we studied interactions between water and the bilayer and tracked trajectories of the water molecules. Based on the hypothesis that molecules trapped inside the bilayer make different motions than the ones which are either attached to the surface or move freely in the water...
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Zero-range potentials in multi-channel diatomic molecule scattering
PublicationZagadnienie o rozpraszaniu elektronów na molekułach rozwiązuje się w sposób jawny w modelu potencjałów o zerowym promieniu. Uwzględniając stany wzbudzone wprowadzamy potencjał macierzowy. Dla przykładu e+H_2 porównujemy wyniki obliczeń przekrojów czynnych z innymi (ab initio) oraz z doświadczeniem.
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Symmetry-controlled negative differential resistance effect in a triangular molecule
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Generalized Zero Range Potentials and Multichannel Electron Molecule Scattering.
PublicationZagadnienie o rozpraszaniu elektronów na molekułach rozwiązuje się w sposób jawny w modelu potencjałów o zerowym promieniu. Uwzględniając stany wzbudzone wprowadzamy potencjał macierzowy. Dla przykładu stanów wibracyjnych e+H_2 porównujemy wyniki obliczeń przekrojów czynnych z innymi (ab initio) oraz z doświadczeniem.
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The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublicationAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublicationWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...